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

• ChemBase编号: 826099
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCN1CCCCC1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCN1CCCCC1)C
• InChI: InChI=1S/C23H36N4O4/c1-25(14-15-26-11-5-4-6-12-26)21(28)16-19-23(29)24-10-13-27(19)17-18-8-7-9-20(30-2)22(18)31-3/h7-9,19H,4-6,10-17H2,1-3H3,(H,24,29)
• InChIKey: SDKMPVLTZAYAGG-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-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.95074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6372256
• LogD (pH = 7.4): -0.45472497
• Log P: 0.75886434
• 摩尔折射率: 120.6676 cm^3
• 极化性: 47.00733 Å^3
• 极化表面积: 74.35 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: 2.87
• LOG S: -0.27
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 7