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

• ChemBase编号: 795490
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCN(CC1)C
• InChI: InChI=1S/C22H32N4O3/c1-3-4-12-25-15-16-26(22(29)21(25)28)19(17-8-6-5-7-9-17)20(27)23-18-10-13-24(2)14-11-18/h5-9,18-19H,3-4,10-16H2,1-2H3,(H,23,27)
• InChIKey: DGDKZQZXOJPGNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.238977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9093333
• LogD (pH = 7.4): -0.17308073
• Log P: 1.0273938
• 摩尔折射率: 112.1869 cm^3
• 极化性: 43.490673 Å^3
• 极化表面积: 72.96 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -4.1
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7