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

• ChemBase编号: 405356
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C20H22N2O2/c1-14-4-7-17(8-5-14)22-11-10-21(13-19(22)23)20(24)18-9-6-15(2)12-16(18)3/h4-9,12H,10-11,13H2,1-3H3
• InChIKey: NHXPNVBWCSGHQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2949505
• 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: 35.880257 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