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

• ChemBase编号: 826989
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(C)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)11-21-17(23)10-15-19(24)20-8-9-22(15)12-14-6-5-7-16(25-3)18(14)26-4/h5-7,13,15H,8-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: JJXLRSWPSFDXRE-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-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• 别名: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 14.0322075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.496581
• LogD (pH = 7.4): 0.90184814
• Log P: 0.91048086
• 摩尔折射率: 99.354 cm^3
• 极化性: 38.84987 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.24
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8