N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-cyclopropyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 487940
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(CC(C(=O)NCC2CCC(c3nc4c([nH]3)cccc4)CC2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C23H30N4O2/c28-21-12-9-17(14-27(21)18-10-11-18)23(29)24-13-15-5-7-16(8-6-15)22-25-19-3-1-2-4-20(19)26-22/h1-4,15-18H,5-14H2,(H,24,29)(H,25,26)
• InChIKey: ZCEWIUUGXXXVRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-cyclopropyl-6-oxopiperidine-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-cyclopropyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.403891
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7023255
• LogD (pH = 7.4): 2.2751093
• Log P: 2.2925277
• 摩尔折射率: 110.522 cm^3
• 极化性: 44.25902 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.59
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5