1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 691371
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC1CCNCC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCC1CCNCC1
• InChI: InChI=1S/C24H34N4O2/c29-23(26-15-17-10-12-25-13-11-17)19-8-9-21-22(14-19)27(16-18-6-7-18)24(30)28(21)20-4-2-1-3-5-20/h8-9,14,17-18,20,25H,1-7,10-13,15-16H2,(H,26,29)
• InChIKey: VEOLKIWKXNYDBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.49825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2273349
• LogD (pH = 7.4): 0.4403168
• Log P: 2.9939313
• 摩尔折射率: 118.1323 cm^3
• 极化性: 45.39467 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.64
• LOG S: -6.46
• 极化表面积: 68.06 Å^2
• 可自由旋转的化学键: 6