4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 691644
• 分子式: C15H20N2O5
• 平均质量: 308.3297
• 单一同位素质量: 308.13722175
• SMILES: C1(N(CCN(C1)Cc1cc(C(=O)O)c(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C15H20N2O5/c1-16-5-6-17(9-12(16)15(20)21)8-10-3-4-13(22-2)11(7-10)14(18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: LUZHAVGDVRUAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[(3-carboxy-4-methoxyphenyl)methyl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-(3-carboxy-4-methoxybenzyl)-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.18491353
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.3839118
• LogD (pH = 7.4): -5.0054936
• Log P: -1.9648693
• 摩尔折射率: 80.2001 cm^3
• 极化性: 30.957647 Å^3
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.48
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 5