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

• ChemBase编号: 496311
• 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)N(C1CCN(CC1)C)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N(C1CCN(CC1)C)C)c1ccccc1
• InChI: InChI=1S/C23H34N4O3/c1-4-5-13-26-16-17-27(23(30)22(26)29)20(18-9-7-6-8-10-18)21(28)25(3)19-11-14-24(2)15-12-19/h6-10,19-20H,4-5,11-17H2,1-3H3
• InChIKey: LKVWTTXVMDYOIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.66986
• LogD (pH = 7.4): 0.07069807
• Log P: 1.2510699
• 摩尔折射率: 117.0836 cm^3
• 极化性: 45.329918 Å^3
• 极化表面积: 64.17 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: 0
• Log P: 1.18
• LOG S: -4.38
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7