1-[1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carbonyl]piperidine-4-carbonitrile

• ChemBase编号: 746294
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCC(C#N)CC1)c2)CC1CC1
• Canonical SMILES: N#CC1CCN(CC1)C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C24H30N4O2/c25-15-17-10-12-26(13-11-17)23(29)19-8-9-21-22(14-19)27(16-18-6-7-18)24(30)28(21)20-4-2-1-3-5-20/h8-9,14,17-18,20H,1-7,10-13,16H2
• InChIKey: BQVRMULWTFNBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2443078
• LogD (pH = 7.4): 3.244308
• Log P: 3.244308
• 摩尔折射率: 115.4158 cm^3
• 极化性: 43.71861 Å^3
• 极化表面积: 67.65 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: 0
• Log P: 2.56
• LOG S: -5.9
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4