N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide

• ChemBase编号: 661308
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: C(=O)(N1CC(=O)N(CC1)c1ccc(cc1)OC)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H21N3O4/c1-25-15-9-7-14(8-10-15)22-12-11-21(13-18(22)23)19(24)20-16-5-3-4-6-17(16)26-2/h3-10H,11-13H2,1-2H3,(H,20,24)
• InChIKey: KHVBMENDMVHWMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide
• IUPAC传统名: N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-oxopiperazine-1-carboxamide
• 别名: N-(2-methoxyphenyl)-4-(4-methoxyphenyl)-3-oxo-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.838723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6142464
• LogD (pH = 7.4): 1.6142316
• Log P: 1.6142466
• 摩尔折射率: 97.8263 cm^3
• 极化性: 36.986668 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4