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

• ChemBase编号: 354112
• 分子式: C20H23FN2O3
• 平均质量: 358.4066232
• 单一同位素质量: 358.16927083
• SMILES: c1(C(N2CCC(CC2)OCc2cnccc2)C(=O)O)c(ccc(c1)F)C
• Canonical SMILES: OC(=O)C(c1cc(F)ccc1C)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H23FN2O3/c1-14-4-5-16(21)11-18(14)19(20(24)25)23-9-6-17(7-10-23)26-13-15-3-2-8-22-12-15/h2-5,8,11-12,17,19H,6-7,9-10,13H2,1H3,(H,24,25)
• InChIKey: YNXLWJIQSDHUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2765825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05399953
• LogD (pH = 7.4): -0.009290855
• Log P: -0.0050285733
• 摩尔折射率: 96.6194 cm^3
• 极化性: 37.187637 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -5.02
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6