2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]acetamide

• ChemBase编号: 501549
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(C1N(Cc2ccccc2)CCNC1=O)C(=O)N(Cc1ncccc1C)C
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1ccccc1)Cc1ncccc1C
• InChI: InChI=1S/C21H26N4O2/c1-16-7-6-10-22-18(16)15-24(2)20(26)13-19-21(27)23-11-12-25(19)14-17-8-4-3-5-9-17/h3-10,19H,11-15H2,1-2H3,(H,23,27)
• InChIKey: YEFRPIAWKLESHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-methyl-N-[(3-methylpyridin-2-yl)methyl]acetamide
• 别名: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-methyl-N-[(3-methyl-2-pyridinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.075918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12533301
• LogD (pH = 7.4): 1.2412086
• Log P: 1.3068902
• 摩尔折射率: 104.5548 cm^3
• 极化性: 40.57192 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: 1.96
• LOG S: -0.73
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6