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

• ChemBase编号: 387453
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1c(OC)cccc1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCNC(=O)C1CC(=O)NCCc1ccccc1OC
• InChI: InChI=1S/C24H31N3O5/c1-30-19-9-8-18(22(14-19)32-3)16-27-13-12-26-24(29)20(27)15-23(28)25-11-10-17-6-4-5-7-21(17)31-2/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: NBSPDNFTOKHDIL-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-(2-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(2-methoxyphenyl)ethyl]acetamide
• 别名: 2-[1-(2,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.597667
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1156812
• LogD (pH = 7.4): 1.5132574
• Log P: 1.5216407
• 摩尔折射率: 121.4406 cm^3
• 极化性: 47.271248 Å^3
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -1.77
• 极化表面积: 89.13 Å^2
• 可自由旋转的化学键: 7