4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 859947
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: N1(C(=O)c2c(C(=O)C)cccc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C21H22N2O3/c1-14-8-10-17(11-9-14)23-12-15(2)22(13-20(23)25)21(26)19-7-5-4-6-18(19)16(3)24/h4-11,15H,12-13H2,1-3H3
• InChIKey: GLYPSUKQYXDOQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(2-acetylbenzoyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.256352
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3637085
• LogD (pH = 7.4): 2.3637085
• Log P: 2.3637085
• 摩尔折射率: 100.3014 cm^3
• 极化性: 37.929756 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.62
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3