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

• ChemBase编号: 331756
• 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)c2c(c(ccc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)C(=O)c1cccc(c1C)C
• InChI: InChI=1S/C20H22N2O2/c1-14-8-6-9-17(16(14)3)20(24)21-11-12-22(19(23)13-21)18-10-5-4-7-15(18)2/h4-10H,11-13H2,1-3H3
• InChIKey: BQYDLNIVFIFWRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2902155
• 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: 35.881184 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