N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide

• ChemBase编号: 494780
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C21H28N4O2/c1-15(2)13-25-11-10-23-21(27)18(25)12-19(26)24(3)14-17-7-4-6-16-8-5-9-22-20(16)17/h4-9,15,18H,10-14H2,1-3H3,(H,23,27)
• InChIKey: LYNPGNQWMYEUHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide
• 别名: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-methyl-N-(8-quinolinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.208009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29967284
• LogD (pH = 7.4): 1.3074133
• Log P: 1.6071541
• 摩尔折射率: 105.2456 cm^3
• 极化性: 42.26078 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.45
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6