4-benzylpiperidine-4-carboxylic acid hydrochloride

• ChemBase ID: 37851
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: C1CNCCC1(Cc1ccccc1)C(=O)O.Cl
• Canonical SMILES: OC(=O)C1(CCNCC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c15-12(16)13(6-8-14-9-7-13)10-11-4-2-1-3-5-11;/h1-5,14H,6-10H2,(H,15,16);1H
• InChIKey: JVLYONGTJHIFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzylpiperidine-4-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-benzylpiperidine-4-carboxylic acid hydrochloride
• Synonyms: 4-Benzylpiperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD12028367
• PubChem SID: 161001158
• PubChem CID: 46737041

CALCULATED PROPERTIES

• Acid pKa: 4.317522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4795721
• LogD (pH = 7.4): -0.45743775
• Log P: -0.45765102
• Molar Refractivity: 62.2723 cm^3
• Polarizability: 24.524418 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false