2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

• ChemBase编号: 730200
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)OCc1cccnc1)C(=O)O)F
• InChI: InChI=1S/C20H23FN2O4/c1-26-18-5-4-15(21)11-17(18)19(20(24)25)23-9-6-16(7-10-23)27-13-14-3-2-8-22-12-14/h2-5,8,11-12,16,19H,6-7,9-10,13H2,1H3,(H,24,25)
• InChIKey: LQXWZUJUMZXHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• IUPAC传统名: (5-fluoro-2-methoxyphenyl)[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid
• 别名: (5-fluoro-2-methoxyphenyl)[4-(pyridin-3-ylmethoxy)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.0778916
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7235166
• LogD (pH = 7.4): -0.7117258
• Log P: -0.68489105
• 摩尔折射率: 98.0414 cm^3
• 极化性: 37.967472 Å^3
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.73
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7