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

• ChemBase编号: 430156
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H31N3O3/c1-2-3-14-24-15-16-25(22(28)21(24)27)19(17-10-6-4-7-11-17)20(26)23-18-12-8-5-9-13-18/h4,6-7,10-11,18-19H,2-3,5,8-9,12-16H2,1H3,(H,23,26)
• InChIKey: IGOIZPIZLMGNJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.239551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7998583
• LogD (pH = 7.4): 2.7998583
• Log P: 2.7998583
• 摩尔折射率: 107.75 cm^3
• 极化性: 41.962265 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: 2.22
• LOG S: -5.51
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7