2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 537222
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H30N4O4/c1-26(13-10-18-8-4-5-11-24-18)21(28)15-19-23(29)25-12-14-27(19)16-17-7-6-9-20(30-2)22(17)31-3/h4-9,11,19H,10,12-16H2,1-3H3,(H,25,29)
• InChIKey: SZJZNQOOHWVJMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.755701
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21416116
• LogD (pH = 7.4): 0.70447016
• Log P: 0.71513903
• 摩尔折射率: 117.1394 cm^3
• 极化性: 45.69729 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.6
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7