N-cyclohexylpiperidine-4-carboxamide hydrochloride

• ChemBase ID: 49758
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(NC1CCCCC1)C1CCNCC1.Cl
• Canonical SMILES: O=C(C1CCNCC1)NC1CCCCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(10-6-8-13-9-7-10)14-11-4-2-1-3-5-11;/h10-11,13H,1-9H2,(H,14,15);1H
• InChIKey: NFEWOIKMJZYUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylpiperidine-4-carboxamide hydrochloride
• IUPAC Traditional name: N-cyclohexylpiperidine-4-carboxamide hydrochloride
• Synonyms: N-cyclohexylpiperidine-4-carboxamide hydrochloride; N-Cyclohexyl-4-piperidinecarboxamide hydrochloride

Database IDs

• CAS Number: 63214-55-1
• MDL Number: MFCD08456915
• PubChem SID: 162054521
• PubChem CID: 44630870

CALCULATED PROPERTIES

• Acid pKa: 16.094019
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1297388
• LogD (pH = 7.4): -1.5453078
• Log P: 1.0962361
• Molar Refractivity: 60.8084 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 0.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%