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

• ChemBase编号: 670264
• 分子式: C14H18N2O3
• 平均质量: 262.30432
• 单一同位素质量: 262.13174245
• SMILES: N1(C(=O)CN(C(C1)C)CC(=O)O)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1CC(=O)O)c1ccc(cc1)C
• InChI: InChI=1S/C14H18N2O3/c1-10-3-5-12(6-4-10)16-7-11(2)15(8-13(16)17)9-14(18)19/h3-6,11H,7-9H2,1-2H3,(H,18,19)
• InChIKey: YLYXTTDBISBBHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0671175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43711475
• LogD (pH = 7.4): -1.883841
• Log P: -0.1647877
• 摩尔折射率: 71.0415 cm^3
• 极化性: 27.5034 Å^3
• 极化表面积: 60.85 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.98
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3