4-(3-hydroxy-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 416655
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)OC)O)C(C1)C)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CC(=O)N(CC1C)c1ccccc1C
• InChI: InChI=1S/C20H22N2O4/c1-13-6-4-5-7-16(13)22-11-14(2)21(12-19(22)24)20(25)15-8-9-18(26-3)17(23)10-15/h4-10,14,23H,11-12H2,1-3H3
• InChIKey: OPQXFXNVVNERMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(3-hydroxy-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)piperazin-2-one
• 别名: 4-(3-hydroxy-4-methoxybenzoyl)-5-methyl-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.265014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3447504
• LogD (pH = 7.4): 2.3389816
• Log P: 2.3448243
• 摩尔折射率: 98.3427 cm^3
• 极化性: 37.3305 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.56
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3