4-(3,4-dimethylbenzoyl)-1-(2-methylphenyl)piperazin-2-one

• ChemBase编号: 489721
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H22N2O2/c1-14-8-9-17(12-16(14)3)20(24)21-10-11-22(19(23)13-21)18-7-5-4-6-15(18)2/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: MHVXOFOUEOAOJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290221
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4163287
• LogD (pH = 7.4): 3.4163287
• Log P: 3.4163287
• 摩尔折射率: 95.5622 cm^3
• 极化性: 35.88025 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2