2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-N-methyl-2-phenylacetamide

• ChemBase编号: 565507
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(C1CCCCC1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(C1CCCCC1)C)c1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-3-4-15-25-16-17-26(23(29)22(25)28)20(18-11-7-5-8-12-18)21(27)24(2)19-13-9-6-10-14-19/h5,7-8,11-12,19-20H,3-4,6,9-10,13-17H2,1-2H3
• InChIKey: KFTIKOLPCQPOFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-N-methyl-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-N-methyl-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-cyclohexyl-N-methyl-2-phenylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0235343
• LogD (pH = 7.4): 3.0235343
• Log P: 3.0235343
• 摩尔折射率: 112.6467 cm^3
• 极化性: 43.801735 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -5.79
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7