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

• ChemBase编号: 705963
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: N1(C(=O)c2c(ccc(c2)C)O)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CC(=O)N(CC1C)c1cccc(c1)C)O
• InChI: InChI=1S/C20H22N2O3/c1-13-5-4-6-16(9-13)22-11-15(3)21(12-19(22)24)20(25)17-10-14(2)7-8-18(17)23/h4-10,15,23H,11-12H2,1-3H3
• InChIKey: XYVBYBXLXGGPBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.520484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6655056
• LogD (pH = 7.4): 3.6344197
• Log P: 3.6659172
• 摩尔折射率: 96.9207 cm^3
• 极化性: 36.564632 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.29
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2