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

• ChemBase编号: 598929
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N(Cc1ncccc1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(Cc1ccccn1)C)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-3-4-14-26-15-16-27(23(30)22(26)29)20(18-10-6-5-7-11-18)21(28)25(2)17-19-12-8-9-13-24-19/h5-13,20H,3-4,14-17H2,1-2H3
• InChIKey: KQDIXSGALSQOCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 113.566 cm^3
• 极化性: 44.017944 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7948381
• LogD (pH = 7.4): 1.8123087
• Log P: 1.8125364

Provided by Chembridge

• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.06