N-phenylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 49679
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(C1CNCCC1)Nc1ccccc1.Cl
• Canonical SMILES: O=C(C1CCCNC1)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11;/h1-3,6-7,10,13H,4-5,8-9H2,(H,14,15);1H
• InChIKey: ZTANSINWWGVKJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-phenylpiperidine-3-carboxamide hydrochloride
• Synonyms: N-Phenyl-3-piperidinecarboxamide hydrochloride; N-phenylpiperidine-3-carboxamide hydrochloride

Database IDs

• CAS Number: 173987-10-5
• MDL Number: MFCD08246137
• PubChem SID: 162054442
• PubChem CID: 16303570

CALCULATED PROPERTIES

• Acid pKa: 13.9809475
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7155327
• LogD (pH = 7.4): -0.6969599
• Log P: 1.4704416
• Molar Refractivity: 61.1986 cm^3
• Polarizability: 23.374435 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): 1.527

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl