2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(3-methylpyridin-2-yl)methyl]-2-phenylacetamide

• ChemBase编号: 434299
• 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)NCc1ncccc1C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1ncccc1C
• InChI: InChI=1S/C23H28N4O3/c1-3-4-13-26-14-15-27(23(30)22(26)29)20(18-10-6-5-7-11-18)21(28)25-16-19-17(2)9-8-12-24-19/h5-12,20H,3-4,13-16H2,1-2H3,(H,25,28)
• InChIKey: QCAQSTKQWIXLIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.352938
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0443354
• LogD (pH = 7.4): 2.1014974
• Log P: 2.1022816
• 摩尔折射率: 113.7105 cm^3
• 极化性: 43.94233 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: 1.04
• LOG S: -3.35
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 8