methyl 3-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]benzoate

• ChemBase编号: 435612
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: N1(C(=O)CN(C(=O)c2cc(C(=O)OC)ccc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H22N2O4/c1-14-9-15(2)11-18(10-14)23-8-7-22(13-19(23)24)20(25)16-5-4-6-17(12-16)21(26)27-3/h4-6,9-12H,7-8,13H2,1-3H3
• InChIKey: QODBSZMEGAUOIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-[4-(3,5-dimethylphenyl)-3-oxopiperazine-1-carbonyl]benzoate
• 别名: methyl 3-{[4-(3,5-dimethylphenyl)-3-oxo-1-piperazinyl]carbonyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.291276
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9063842
• LogD (pH = 7.4): 2.9063842
• Log P: 2.9063842
• 摩尔折射率: 102.5463 cm^3
• 极化性: 38.548378 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 2.33
• LOG S: -3.86
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4