4-(2-hydroxybenzoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 770854
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2c(O)cccc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(C(C1=O)C)C(=O)c1ccccc1O
• InChI: InChI=1S/C20H22N2O3/c1-14-7-9-16(10-8-14)13-21-11-12-22(15(2)19(21)24)20(25)17-5-3-4-6-18(17)23/h3-10,15,23H,11-13H2,1-2H3
• InChIKey: GGOCZYMFJLKNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxybenzoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-hydroxybenzoyl)-3-methyl-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(2-hydroxybenzoyl)-3-methyl-1-(4-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 8.165628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3702693
• LogD (pH = 7.4): 3.302977
• Log P: 3.3711996
• 摩尔折射率: 96.7896 cm^3
• 极化性: 36.651325 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3