2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 328582
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1ncccc1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H26N4O3/c1-2-3-13-25-14-15-26(22(29)21(25)28)19(17-9-5-4-6-10-17)20(27)24-16-18-11-7-8-12-23-18/h4-12,19H,2-3,13-16H2,1H3,(H,24,27)
• InChIKey: OQBNFIPHXAOCAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-2-phenyl-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.29557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.570879
• LogD (pH = 7.4): 1.5886284
• Log P: 1.5888603
• 摩尔折射率: 108.6693 cm^3
• 极化性: 42.178986 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.78
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8