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

• ChemBase编号: 374789
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(c(nc(cc1)OC)OC)C(N1CCN(c2ccc(cc2)F)CC1)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N1CCN(CC1)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C19H22FN3O4/c1-26-16-8-7-15(18(21-16)27-2)17(19(24)25)23-11-9-22(10-12-23)14-5-3-13(20)4-6-14/h3-8,17H,9-12H2,1-2H3,(H,24,25)
• InChIKey: ZKWUXJSZJFJSMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.593165
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9096057
• LogD (pH = 7.4): -0.2052195
• Log P: 3.141424
• 摩尔折射率: 98.5921 cm^3
• 极化性: 37.293133 Å^3
• 极化表面积: 75.13 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: 1
• Log P: 3.04
• LOG S: -6.6
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 6