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

• ChemBase编号: 837798
• 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)cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(N1CCC(CC1)Oc1cccnc1)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-25-17-5-4-13(11-16(17)20)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: NHJZQMSQQNDHDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.9645078
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75971735
• LogD (pH = 7.4): -0.7684895
• Log P: -0.71691364
• 摩尔折射率: 92.9375 cm^3
• 极化性: 36.12697 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: 2.65
• LOG S: -6.16
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6