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

• ChemBase ID: 464055
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2(CNCCC2)C)CC1
• Canonical SMILES: O=C(C1(C)CCCNC1)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O/c1-21(11-4-12-22-14-21)20(26)23-13-15-7-9-16(10-8-15)19-24-17-5-2-3-6-18(17)25-19/h2-3,5-6,15-16,22H,4,7-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: GWYAOHOYCOSKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404931
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.84050226
• LogD (pH = 7.4): 0.62733835
• Log P: 2.9518297
• Molar Refractivity: 102.8916 cm^3
• Polarizability: 41.644974 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.58
• LOG S: -3.99
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4