ContaminantDB: piperidolate

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:19:56 UTC

Update Date

2026-03-26 19:42:55 UTC

Accession Number

CHEM042847

Identification

Common Name

piperidolate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Piperidolic acid	Generator
1-Ethylpiperidin-3-yl 2,2-diphenylacetic acid	Generator
N-Ethyl-3-piperidyl diphenylacetate	MeSH
Piperidolate hydrochloride	MeSH

Chemical Formula

C₂₁H₂₅NO₂

Average Molecular Mass

323.436 g/mol

Monoisotopic Mass

323.189 g/mol

CAS Registry Number

82-98-4

IUPAC Name

1-ethylpiperidin-3-yl 2,2-diphenylacetate

Traditional Name

1-ethylpiperidin-3-yl diphenylacetate

SMILES

CCN1CCCC(C1)OC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H25NO2/c1-2-22-15-9-14-19(16-22)24-21(23)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-20H,2,9,14-16H2,1H3

InChI Key

KTHVBAZBLKXIHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Piperidine
Amino acid or derivatives
Carboxylic acid ester
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.011 g/L	ALOGPS
logP	4.33	ALOGPS
logP	4.27	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	8.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	29.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	96.78 m³·mol⁻¹	ChemAxon
Polarizability	37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-3900000000-1b732e2a40aea1d98671	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0229-0905000000-84f508c7aca9c239f8ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-2900000000-ecbb48917bca1dba2ddf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014m-8900000000-8d1bd341b6b1354ef50e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0229-0729000000-af42f62498a703a4c763	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02or-3965000000-a39d160aea1314b62339	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9300000000-334f8ca032fa53afbe64	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB13351

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Piperidolate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

piperidolate (CHEM042847)

Structure for CHEM042847: piperidolate