3-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propanoic acid

• ChemBase编号: 316513
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C(=O)CN(C(C1)C)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1CCC(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C15H20N2O3/c1-11-3-5-13(6-4-11)17-9-12(2)16(10-14(17)18)8-7-15(19)20/h3-6,12H,7-10H2,1-2H3,(H,19,20)
• InChIKey: HFNSLFPLUISVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]propanoic acid
• 别名: 3-[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.3662798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0329864
• LogD (pH = 7.4): -1.6114671
• Log P: -1.0243087
• 摩尔折射率: 75.7409 cm^3
• 极化性: 29.339931 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.9
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4