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

• ChemBase编号: 342700
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)O)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H20N2O3/c1-13-5-3-4-6-16(13)21-10-9-20(12-18(21)23)19(24)15-7-8-17(22)14(2)11-15/h3-8,11,22H,9-10,12H2,1-2H3
• InChIKey: XOZFDRSMDOLUSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.820834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5991359
• LogD (pH = 7.4): 2.5832672
• Log P: 2.599342
• 摩尔折射率: 92.5019 cm^3
• 极化性: 34.724445 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: 1.72
• LOG S: -2.45
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2