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

• ChemBase编号: 694503
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: N1(C(=O)c2cc(c(cc2)O)OC)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1O)C(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C20H22N2O4/c1-13-4-7-16(8-5-13)22-11-14(2)21(12-19(22)24)20(25)15-6-9-17(23)18(10-15)26-3/h4-10,14,23H,11-12H2,1-3H3
• InChIKey: DANUQTOOXAKBJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.935884
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3446662
• LogD (pH = 7.4): 2.3324518
• Log P: 2.3448243
• 摩尔折射率: 98.3427 cm^3
• 极化性: 37.329517 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: 2.1
• LOG S: -3.58
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3