4-(2,5-dimethylbenzoyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 758489
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C21H24N2O2/c1-14-6-9-18(10-7-14)23-12-17(4)22(13-20(23)24)21(25)19-11-15(2)5-8-16(19)3/h5-11,17H,12-13H2,1-4H3
• InChIKey: XSDQBFQXRWQWAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.283327
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8329036
• LogD (pH = 7.4): 3.8329036
• Log P: 3.8329039
• 摩尔折射率: 99.981 cm^3
• 极化性: 37.72263 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: 3.03
• LOG S: -4.24
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2