N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide

• ChemBase ID: 398427
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2CN(CCC2)CC)CC1
• Canonical SMILES: CCN1CCCC(C1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H32N4O/c1-2-26-13-5-6-18(15-26)22(27)23-14-16-9-11-17(12-10-16)21-24-19-7-3-4-8-20(19)25-21/h3-4,7-8,16-18H,2,5-6,9-15H2,1H3,(H,23,27)(H,24,25)
• InChIKey: AOOBWJPFQMJJKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide
• IUPAC Traditional name: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide
• Synonyms: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-ethylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404466
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8249647
• LogD (pH = 7.4): 1.0749662
• Log P: 3.1356711
• Molar Refractivity: 108.4339 cm^3
• Polarizability: 43.49034 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -4.42
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5