ContaminantDB: Piperidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:36:06 UTC

Update Date

2016-10-28 10:00:48 UTC

Accession Number

CHEM004155

Identification

Common Name

Piperidine

Class

Small Molecule

Description

An azacycloalkane that is cyclohexane in which one of the carbons is replaced by a nitrogen. It is a metabolite of cadaverine, a polyamine found in the human intestine.

Contaminant Sources

Clean Air Act Chemicals
DEA Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Azacyclohexane	ChEBI
Azinane	ChEBI
Cyclopentimine	ChEBI
Cypentil	ChEBI
Hexahydropyridine	ChEBI
Hexazane	ChEBI
Pentamethyleneamine	ChEBI
Pentamethyleneimine	ChEBI
Pentamethylenimine	ChEBI
Perhydropyridine	ChEBI
pip	ChEBI
Piperidin	ChEBI
FEMA 2908	HMDB
hexahydro-Pyridine	HMDB
Piperidine ON rasta resin	HMDB

Chemical Formula

C₅H₁₁N

Average Molecular Mass

85.148 g/mol

Monoisotopic Mass

85.089 g/mol

CAS Registry Number

110-89-4

IUPAC Name

piperidine

Traditional Name

piperidine

SMILES

C1CCNCC1

InChI Identifier

InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2

InChI Key

NQRYJNQNLNOLGT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Piperidine
Azacycle
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:18049 )
secondary amine (CHEBI:18049 )
azacycloalkane (CHEBI:18049 )
saturated organic heteromonocyclic parent (CHEBI:18049 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	124 g/L	ALOGPS
logP	0.97	ALOGPS
logP	0.66	ChemAxon
logS	0.16	ALOGPS
pKa (Strongest Basic)	10.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.84 m³·mol⁻¹	ChemAxon
Polarizability	10.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0543-9000000000-6b1887859e5474352d6e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053u-9000000000-507e3f9eabf271f642f3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0563-9000000000-c08d3d67e81c397678d2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0543-9000000000-6b1887859e5474352d6e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053u-9000000000-507e3f9eabf271f642f3	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0563-9000000000-c08d3d67e81c397678d2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-052u-9000000000-95f068cd42017a2e7446	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-a76c8bf8d69f5f3e831a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-fe1ffe6a62bbbfa35a46	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000i-9000000000-c57e3de57c466c728f49	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000f-9000000000-7936721ae1a323f2cd83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-000f-9000000000-6bcb90141de97851b0ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-9000000000-155786c0621c522e75a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-646cb2a227fa351da3dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-32222dc7a0d132edf443	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-646cb2a227fa351da3dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-071a5573608ae27993d5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-014i-9000000000-80fe3a58dda39ff48e6f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-544d5b027d322e9b7a06	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-544d5b027d322e9b7a06	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-544d5b027d322e9b7a06	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-1a5edb15988820bf46f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-79404da79119ad6ba660	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-f83e1ccbb9745637eb97	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-348e151611d5b46f3a33	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - ESI-ITFT , positive	splash10-000i-9000000000-8c4547384f2bc29d797b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-bd6d487d25b0e623403e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-d9b236846b0611684014	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ku-9000000000-508b10b77d98c3915247	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-b616957223f2d18551fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a2e05ca3b5d63ce6a366	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015c-9000000000-49c805d2b27473cc8f88	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-053u-9000000000-9b296a6ad56d186eee6f	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum