ContaminantDB: 4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:32:28 UTC

Update Date

2016-11-09 01:22:50 UTC

Accession Number

CHEM043027

Identification

Common Name

4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-methylpropanoate	Generator

Chemical Formula

C₃₂H₃₅NO₃

Average Molecular Mass

481.636 g/mol

Monoisotopic Mass

481.262 g/mol

CAS Registry Number

832088-68-3

IUPAC Name

2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-methylpropanoic acid

Traditional Name

2-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]but-1-yn-1-yl}phenyl)-2-methylpropanoic acid

SMILES

CC(C)(C(O)=O)C1=CC=C(C=C1)C#CCCN1CCC(CC1)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H35NO3/c1-31(2,30(34)35)26-18-16-25(17-19-26)11-9-10-22-33-23-20-29(21-24-33)32(36,27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-8,12-19,29,36H,10,20-24H2,1-2H3,(H,34,35)

InChI Key

LNQJRLLXDQRHIW-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
Phenylpropane
Aralkylamine
Piperidine
Tertiary alcohol
Amino acid or derivatives
Amino acid
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Amine
Alcohol
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aromatic alcohol
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	0.00071 g/L	ALOGPS
logP	5.74	ALOGPS
logP	3.76	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	142.9 m³·mol⁻¹	ChemAxon
Polarizability	56.89 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0000900000-b10e13149b635f92aee3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03yu-0424900000-37f309db7f6f0277674a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1973200000-84b528c42f57f94c4139	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000900000-e0974c960b3c8ebc7af7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00nr-4161900000-89a1a626bbf27e344ec9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00pu-9240000000-87ba2e1f0eab24b35391	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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11982796

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

4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic acid (CHEM043027)

Structure for CHEM043027: 4-(4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butynyl)-α,α-dimethylbenzeneacetic acid