2-(2,5-dimethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 582918
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: c1(C(N2CCN(c3c(O)cccc3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)C(N1CCN(CC1)c1ccccc1O)C(=O)O)OC
• InChI: InChI=1S/C20H24N2O5/c1-26-14-7-8-18(27-2)15(13-14)19(20(24)25)22-11-9-21(10-12-22)16-5-3-4-6-17(16)23/h3-8,13,19,23H,9-12H2,1-2H3,(H,24,25)
• InChIKey: GTQMKIKGQMFOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid
• 别名: (2,5-dimethoxyphenyl)[4-(2-hydroxyphenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.81032
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.5273532
• LogD (pH = 7.4): -0.52296185
• Log P: 0.62961364
• 摩尔折射率: 101.8865 cm^3
• 极化性: 39.074825 Å^3
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.3
• LOG S: -5.95
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 6