ChemFOnt: Showing chemical card for 4-Phenylpiperidine-4-carboxylic acid (CFc000225735)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:23 UTC

Chemfont ID

CFc000225735

Molecule Identification

Common Name

4-Phenylpiperidine-4-carboxylic acid

Definition

4-Phenylpiperidine-4-carboxylic acid belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review very few articles have been published on 4-Phenylpiperidine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Phenylpiperidine-4-carboxylate	Generator

Chemical Formula

C₁₂H₁₅NO₂

Average Molecular Weight

205.257

Monoisotopic Molecular Weight

205.110278727

IUPAC Name

4-phenylpiperidine-4-carboxylic acid

Traditional Name

isonipecotic acid, 4-phenyl-

CAS Registry Number

Not Available

SMILES

OC(=O)C1(CCNCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H15NO2/c14-11(15)12(6-8-13-9-7-12)10-4-2-1-3-5-10/h1-5,13H,6-9H2,(H,14,15)

InChI Key

DZZGGKPKWGPNJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Piperidinecarboxylic acid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Secondary amine
Azacycle
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.88 g/L	ALOGPS
logP	-0.99	ALOGPS
logP	-0.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	4.16	ChemAxon
pKa (Strongest Basic)	10.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.33 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.67 m³·mol⁻¹	ChemAxon
Polarizability	21.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246199

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

18170

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

19259

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Phenylpiperidine-4-carboxylic acid (CFc000225735)

MOL for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

3D MOL for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

3D SDF for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

3D-SDF for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

PDB for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

3D PDB for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

SMILES for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

INCHI for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

Structure for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)

3D Structure for CFc000225735 (4-Phenylpiperidine-4-carboxylic acid)