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

• ChemBase编号: 464055
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-3-methylpiperidine-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-3-methylpiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.404931
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.84050226
• LogD (pH = 7.4): 0.62733835
• Log P: 2.9518297
• 摩尔折射率: 102.8916 cm^3
• 极化性: 41.644974 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.99
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4