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

• ChemBase编号: 356749
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)C2CNC(=O)CC2)CC1
• Canonical SMILES: O=C1CCC(CN1)C(=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H26N4O2/c25-18-10-9-15(12-21-18)20(26)22-11-13-5-7-14(8-6-13)19-23-16-3-1-2-4-17(16)24-19/h1-4,13-15H,5-12H2,(H,21,25)(H,22,26)(H,23,24)
• InChIKey: JWOLCQCWRPBZOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.401324
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.013085
• LogD (pH = 7.4): 1.5858686
• Log P: 1.603287
• 摩尔折射率: 98.4141 cm^3
• 极化性: 39.46174 Å^3
• 极化表面积: 86.88 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: 0.35
• LOG S: -3.39
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4