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

• ChemBase编号: 499813
• 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)NC1CCCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-2-3-15-25-16-17-26(23(29)22(25)28)20(18-11-7-6-8-12-18)21(27)24-19-13-9-4-5-10-14-19/h6-8,11-12,19-20H,2-5,9-10,13-17H2,1H3,(H,24,27)
• InChIKey: JNNYOVFTXUXDJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.276897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.244427
• LogD (pH = 7.4): 3.244427
• Log P: 3.244427
• 摩尔折射率: 112.351 cm^3
• 极化性: 43.80174 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.78
• LOG S: -6.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7