2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide

• ChemBase编号: 420843
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c[nH]c2c1cccc2)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N4O4/c1-32-19-8-7-18(23(13-19)33-2)16-29-12-11-27-25(31)22(29)14-24(30)26-10-9-17-15-28-21-6-4-3-5-20(17)21/h3-8,13,15,22,28H,9-12,14,16H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: IEYVESSOWNRRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1H-indol-3-yl)ethyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.84283
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3721151
• LogD (pH = 7.4): 1.7696927
• Log P: 1.778074
• 摩尔折射率: 126.0639 cm^3
• 极化性: 49.94226 Å^3
• 极化表面积: 95.69 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: 5
• 质子供体: 3
• Log P: 2.99
• LOG S: -2.35
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 7