N-phenylpiperidine-2-carboxamide hydrochloride

• ChemBase ID: 49678
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: C(=O)(Nc1ccccc1)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)Nc1ccccc1.Cl
• InChI: InChI=1S/C12H16N2O.ClH/c15-12(11-8-4-5-9-13-11)14-10-6-2-1-3-7-10;/h1-3,6-7,11,13H,4-5,8-9H2,(H,14,15);1H
• InChIKey: SPFSWFBVIGZJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenylpiperidine-2-carboxamide hydrochloride
• IUPAC Traditional name: N-phenylpiperidine-2-carboxamide hydrochloride
• Synonyms: N-Phenyl-2-piperidinecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562613
• PubChem SID: 162054441
• PubChem CID: 53410913

CALCULATED PROPERTIES

• Acid pKa: 13.367966
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0525546
• LogD (pH = 7.4): 0.6063553
• Log P: 1.7817291
• Molar Refractivity: 60.9426 cm^3
• Polarizability: 23.374313 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false