4-cyclohexyl-3-oxo-N-(2-phenylphenyl)piperazine-1-carboxamide

• ChemBase编号: 703204
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CC(=O)N(CC1)C1CCCCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22-17-25(15-16-26(22)19-11-5-2-6-12-19)23(28)24-21-14-8-7-13-20(21)18-9-3-1-4-10-18/h1,3-4,7-10,13-14,19H,2,5-6,11-12,15-17H2,(H,24,28)
• InChIKey: YENPQCCWTGXSOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-oxo-N-(2-phenylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-3-oxo-N-(2-phenylphenyl)piperazine-1-carboxamide
• 别名: N-biphenyl-2-yl-4-cyclohexyl-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7261915
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7181265
• LogD (pH = 7.4): 3.7181246
• Log P: 3.7181265
• 摩尔折射率: 111.2727 cm^3
• 极化性: 43.63157 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.08
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3