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

• ChemBase编号: 411997
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: C(C1N(Cc2cc(c(cc2)OC)OC)CCNC1=O)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)N(CCOc1ccccc1)C
• InChI: InChI=1S/C24H31N3O5/c1-26(13-14-32-19-7-5-4-6-8-19)23(28)16-20-24(29)25-11-12-27(20)17-18-9-10-21(30-2)22(15-18)31-3/h4-10,15,20H,11-14,16-17H2,1-3H3,(H,25,29)
• InChIKey: ZXTOJDBULWGONQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.637959
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98386276
• LogD (pH = 7.4): 1.5201708
• Log P: 1.5339034
• 摩尔折射率: 121.0587 cm^3
• 极化性: 47.275036 Å^3
• 极化表面积: 80.34 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: 1
• Log P: 3.3
• LOG S: -1.08
• 极化表面积: 80.34 Å^2
• 可自由旋转的化学键: 8