2-(2,6-dimethoxypyridin-3-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetic acid

• ChemBase编号: 516291
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCN(c2ccc(cc2)O)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(CC1)c1ccc(cc1)O)C(=O)O
• InChI: InChI=1S/C19H23N3O5/c1-26-16-8-7-15(18(20-16)27-2)17(19(24)25)22-11-9-21(10-12-22)13-3-5-14(23)6-4-13/h3-8,17,23H,9-12H2,1-2H3,(H,24,25)
• InChIKey: UGKSHOMQOSZSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxypyridin-3-yl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetic acid
• IUPAC传统名: (2,6-dimethoxypyridin-3-yl)[4-(4-hydroxyphenyl)piperazin-1-yl]acetic acid
• 别名: (2,6-dimethoxypyridin-3-yl)[4-(4-hydroxyphenyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 5.7211394
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.49446148
• LogD (pH = 7.4): -0.6126445
• Log P: 2.6951568
• 摩尔折射率: 100.3566 cm^3
• 极化性: 38.208984 Å^3
• 极化表面积: 95.36 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: 7
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.81
• 极化表面积: 95.36 Å^2
• 可自由旋转的化学键: 6