4-(2-hydroxy-4-methoxybenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 687484
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: N1(C(=O)c2c(cc(cc2)OC)O)C(C(=O)N(CC1)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)C(=O)c1ccc(cc1O)OC
• InChI: InChI=1S/C20H22N2O5/c1-13-19(24)22(14-4-6-15(26-2)7-5-14)11-10-21(13)20(25)17-9-8-16(27-3)12-18(17)23/h4-9,12-13,23H,10-11H2,1-3H3
• InChIKey: HQBZLNJMWITSGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-4-methoxybenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(2-hydroxy-4-methoxybenzoyl)-1-(4-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-(2-hydroxy-4-methoxybenzoyl)-1-(4-methoxyphenyl)-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.079598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4747877
• LogD (pH = 7.4): 2.394145
• Log P: 2.475921
• 摩尔折射率: 99.8398 cm^3
• 极化性: 38.10423 Å^3
• 极化表面积: 79.31 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.13
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 4