N-(piperidin-4-yl)cyclohexanecarboxamide hydrochloride

• ChemBase ID: 265273
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(NC1CCNCC1)C1CCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCC1)NC1CCNCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(10-4-2-1-3-5-10)14-11-6-8-13-9-7-11;/h10-11,13H,1-9H2,(H,14,15);1H
• InChIKey: SMLSJWDRRZCQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(piperidin-4-yl)cyclohexanecarboxamide hydrochloride
• IUPAC Traditional name: N-(piperidin-4-yl)cyclohexanecarboxamide hydrochloride
• Synonyms: N-(piperidin-4-yl)cyclohexanecarboxamide hydrochloride

Database IDs

• MDL Number: MFCD13689290
• PubChem SID: 164321183
• PubChem CID: 22591434

CALCULATED PROPERTIES

• Acid pKa: 16.091782
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2695646
• LogD (pH = 7.4): -1.5852495
• Log P: 0.9506481
• Molar Refractivity: 60.7212 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: 275 - 277°C
• Hydrophobicity(logP): 0.565

Product Information

• Purity: 95%