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

• ChemBase编号: 629511
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: c1(C(N2CCC(CC2)Oc2cnccc2)C(=O)O)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1C(N1CCC(CC1)Oc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-11-13(20)4-5-16(17)18(19(23)24)22-9-6-14(7-10-22)26-15-3-2-8-21-12-15/h2-5,8,11-12,14,18H,6-7,9-10H2,1H3,(H,23,24)
• InChIKey: ISKNJSVDZMMDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.96499085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75438803
• LogD (pH = 7.4): -0.7875488
• Log P: -0.71243435
• 摩尔折射率: 92.9375 cm^3
• 极化性: 36.126953 Å^3
• 极化表面积: 71.89 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: 2.75
• LOG S: -6.25
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6