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

• ChemBase编号: 646257
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCC1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCC1CCN(CC1)C
• InChI: InChI=1S/C23H34N4O3/c1-3-4-12-26-15-16-27(23(30)22(26)29)20(19-8-6-5-7-9-19)21(28)24-17-18-10-13-25(2)14-11-18/h5-9,18,20H,3-4,10-17H2,1-2H3,(H,24,28)
• InChIKey: QSYICKLQEVKKGG-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)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.388904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7650012
• LogD (pH = 7.4): -0.22698341
• Log P: 1.4879946
• 摩尔折射率: 117.0049 cm^3
• 极化性: 45.32992 Å^3
• 极化表面积: 72.96 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: 1.02
• LOG S: -4.62
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8