2-methyl-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 598243
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)Nc2c(CCC(=O)NC)cccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)13-23-11-12-24(15(3)19(23)26)20(27)22-17-8-6-5-7-16(17)9-10-18(25)21-4/h5-8,14-15H,9-13H2,1-4H3,(H,21,25)(H,22,27)
• InChIKey: SYXPNTQFMFHFKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[2-(methylcarbamoyl)ethyl]phenyl}-4-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
• 别名: 4-isobutyl-2-methyl-N-{2-[3-(methylamino)-3-oxopropyl]phenyl}-3-oxopiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.052519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5837485
• LogD (pH = 7.4): 1.5837476
• Log P: 1.5837485
• 摩尔折射率: 105.9879 cm^3
• 极化性: 40.14269 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.44
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6