1-cyclohexyl-3-(cyclopropylmethyl)-5-[4-(methylamino)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 543922
• 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(C(=O)N1CCC(CC1)NC)c2)CC1CC1
• Canonical SMILES: CNC1CCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H34N4O2/c1-25-19-11-13-26(14-12-19)23(29)18-9-10-21-22(15-18)27(16-17-7-8-17)24(30)28(21)20-5-3-2-4-6-20/h9-10,15,17,19-20,25H,2-8,11-14,16H2,1H3
• InChIKey: QSDLLZRBYVZGJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[4-(methylamino)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-[4-(methylamino)piperidine-1-carbonyl]-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-{[4-(methylamino)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.47513232
• LogD (pH = 7.4): -0.033782467
• Log P: 2.7570066
• 摩尔折射率: 118.211 cm^3
• 极化性: 45.394444 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.58
• LOG S: -5.64
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 5