N-cyclohexylpiperidine-3-carboxamide hydrochloride

• ChemBase ID: 49757
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(C1CNCCC1)NC1CCCCC1.Cl
• Canonical SMILES: O=C(C1CCCNC1)NC1CCCCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11;/h10-11,13H,1-9H2,(H,14,15);1H
• InChIKey: TUNWNASCYWHQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylpiperidine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-cyclohexylpiperidine-3-carboxamide hydrochloride
• Synonyms: N-Cyclohexyl-3-piperidinecarboxamide hydrochloride; N-cyclohexylpiperidine-3-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD13562656
• PubChem SID: 162054520
• PubChem CID: 47002339

CALCULATED PROPERTIES

• Acid pKa: 16.075186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9338948
• LogD (pH = 7.4): -0.91573566
• Log P: 1.2521436
• Molar Refractivity: 60.6544 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: 209 - 211°C
• Hydrophobicity(logP): 1.595

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%