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

• ChemBase编号: 339500
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: C(C1N(Cc2c(c(OC)ccc2)OC)CCNC1=O)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C24H31N3O4/c1-26(14-12-18-8-5-4-6-9-18)22(28)16-20-24(29)25-13-15-27(20)17-19-10-7-11-21(30-2)23(19)31-3/h4-11,20H,12-17H2,1-3H3,(H,25,29)
• InChIKey: XYIJSGVHXYIZQA-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-phenylethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.976147
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4459841
• LogD (pH = 7.4): 1.8929052
• Log P: 1.9029881
• 摩尔折射率: 119.8741 cm^3
• 极化性: 46.587013 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 3.04
• LOG S: -2.06
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7