2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenoxyethyl)acetamide

• ChemBase编号: 444318
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(C1N(Cc2c(OCC)cccc2)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C24H31N3O4/c1-3-30-22-12-8-7-9-19(22)18-27-14-13-25-24(29)21(27)17-23(28)26(2)15-16-31-20-10-5-4-6-11-20/h4-12,21H,3,13-18H2,1-2H3,(H,25,29)
• InChIKey: GZYOTQMANHGQMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenoxyethyl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenoxyethyl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.923222
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4061162
• LogD (pH = 7.4): 2.0302193
• Log P: 2.0483825
• 摩尔折射率: 119.3441 cm^3
• 极化性: 46.587574 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -2.54
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8