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

• ChemBase编号: 395712
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: c1(C(N2CCC(CC2)OCc2ncccc2)C(=O)O)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCC(CC1)OCc1ccccn1)C(=O)O
• InChI: InChI=1S/C20H23FN2O4/c1-26-18-6-5-14(12-17(18)21)19(20(24)25)23-10-7-16(8-11-23)27-13-15-4-2-3-9-22-15/h2-6,9,12,16,19H,7-8,10-11,13H2,1H3,(H,24,25)
• InChIKey: QMHDVJUKGJWSFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0541493
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5938604
• LogD (pH = 7.4): -0.62203956
• Log P: -0.59070575
• 摩尔折射率: 97.5192 cm^3
• 极化性: 37.96876 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: 2.26
• LOG S: -4.63
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 7