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

• ChemBase编号: 407412
• 分子式: C20H21F2NO4
• 平均质量: 377.3818464
• 单一同位素质量: 377.1438646
• SMILES: c1(C(N2CCC(Oc3cc(F)ccc3)CC2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)Oc1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C20H21F2NO4/c1-26-18-12-14(22)5-6-17(18)19(20(24)25)23-9-7-15(8-10-23)27-16-4-2-3-13(21)11-16/h2-6,11-12,15,19H,7-10H2,1H3,(H,24,25)
• InChIKey: MOKVGXITUFMYKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9935907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6630495
• LogD (pH = 7.4): 0.5717781
• Log P: 0.6640173
• 摩尔折射率: 95.3108 cm^3
• 极化性: 36.722137 Å^3
• 极化表面积: 59.0 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: 3.91
• LOG S: -7.36
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6