methyl 4-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}benzoate

• ChemBase编号: 687392
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C1(=O)N(CCN(C1C)Cc1ccc(C(=O)OC)cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C21H24N2O4/c1-15-20(24)23(18-8-10-19(26-2)11-9-18)13-12-22(15)14-16-4-6-17(7-5-16)21(25)27-3/h4-11,15H,12-14H2,1-3H3
• InChIKey: CUBOWPLHZRCFJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]methyl}benzoate
• 别名: methyl 4-{[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 18.567003
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.337969
• LogD (pH = 7.4): 2.9182131
• Log P: 2.9340389
• 摩尔折射率: 103.0919 cm^3
• 极化性: 39.898426 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6