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

• ChemBase编号: 412026
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)c2c(c(O)ccc2)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1C)O
• InChI: InChI=1S/C19H20N2O3/c1-13-6-8-15(9-7-13)21-11-10-20(12-18(21)23)19(24)16-4-3-5-17(22)14(16)2/h3-9,22H,10-12H2,1-2H3
• InChIKey: WLBPKEONVRAXGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.275521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5992696
• LogD (pH = 7.4): 2.5936306
• Log P: 2.599342
• 摩尔折射率: 92.5019 cm^3
• 极化性: 34.724907 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: 1.73
• LOG S: -2.46
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2