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

• ChemBase编号: 790967
• 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)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-13(2)11-21-18(23)10-15-19(24)20-7-8-22(15)12-14-5-6-16(25-3)17(9-14)26-4/h5-6,9,13,15H,7-8,10-12H2,1-4H3,(H,20,24)(H,21,23)
• InChIKey: FFWDEFOHSOUYRN-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-(2-methylpropyl)acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylpropyl)acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-isobutylacetamide

理论计算性质

JChem

• Acid pKa: 13.900337
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4043089
• LogD (pH = 7.4): 0.89856434
• Log P: 0.91048086
• 摩尔折射率: 99.354 cm^3
• 极化性: 38.849636 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