N-phenylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 49680
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(Nc1ccccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c15-12(10-6-8-13-9-7-10)14-11-4-2-1-3-5-11;/h1-5,10,13H,6-9H2,(H,14,15);1H
• InChIKey: BOVNAQHWGKAFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-phenylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-Phenyl-4-piperidinecarboxamide hydrochloride; N-phenylpiperidine-4-carboxamide hydrochloride

Database IDs

• CAS Number: 73415-85-7; 73415-54-0
• MDL Number: MFCD07324911
• PubChem SID: 162054443
• PubChem CID: 16249419

CALCULATED PROPERTIES

• Acid pKa: 14.035403
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9114366
• LogD (pH = 7.4): -1.3269956
• Log P: 1.3145341
• Molar Refractivity: 61.3526 cm^3
• Polarizability: 23.374445 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 0.773

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl