4-cyclohexyl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 443456
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: c1(=O)n(c2c(n1C)cc(c(c2)NC(=O)N1CCN(CC1)C1CCCCC1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)Nc1cc2n(C)c(=O)n(c2cc1C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-13-18-19(24(3)21(28)23(18)2)14-17(15)22-20(27)26-11-9-25(10-12-26)16-7-5-4-6-8-16/h13-14,16H,4-12H2,1-3H3,(H,22,27)
• InChIKey: RJWHXSZZPRMERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-N-(1,3,6-trimethyl-2-oxo-1,3-benzodiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-cyclohexyl-N-(1,3,6-trimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• 极化性: 41.869484 Å^3
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.384233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10897252
• LogD (pH = 7.4): 1.8831071
• Log P: 2.7467365
• 摩尔折射率: 111.6652 cm^3

Provided by Chembridge

• 极化表面积: 62.51 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.49