N-benzylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 49913
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: C(=O)(NCc1ccccc1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NCc1ccccc1.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c16-13(12-6-8-14-9-7-12)15-10-11-4-2-1-3-5-11;/h1-5,12,14H,6-10H2,(H,15,16);1H
• InChIKey: HMUXDWANRATKIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-benzylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-Benzyl-4-piperidinecarboxamide hydrochloride; N-benzylpiperidine-4-carboxamide hydrochloride

Database IDs

• CAS Number: 101264-48-6
• MDL Number: MFCD07329874
• PubChem SID: 162054676
• PubChem CID: 16232225

CALCULATED PROPERTIES

• Acid pKa: 15.871836
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2045329
• LogD (pH = 7.4): -1.620105
• Log P: 1.0214387
• Molar Refractivity: 64.4068 cm^3
• Polarizability: 25.22757 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.562

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl