1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione

• ChemBase编号: 419347
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: N1(C(=O)C(=O)C)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)C(=O)C
• InChI: InChI=1S/C15H18N2O3/c1-10-4-6-13(7-5-10)17-8-11(2)16(9-14(17)19)15(20)12(3)18/h4-7,11H,8-9H2,1-3H3
• InChIKey: PMUZVAXBZCCQKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione
• IUPAC传统名: 1-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propane-1,2-dione
• 别名: 5-methyl-1-(4-methylphenyl)-4-pyruvoyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279954
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2411063
• LogD (pH = 7.4): 1.2411062
• Log P: 1.2411063
• 摩尔折射率: 74.5741 cm^3
• 极化性: 28.592314 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 0.29
• LOG S: -2.76
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2