2-(5-fluoro-2-methoxyphenyl)-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 534022
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: c1(C(N2CCC(CC2)c2ccncc2)C(=O)O)c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)c1ccncc1)C(=O)O)F
• InChI: InChI=1S/C19H21FN2O3/c1-25-17-3-2-15(20)12-16(17)18(19(23)24)22-10-6-14(7-11-22)13-4-8-21-9-5-13/h2-5,8-9,12,14,18H,6-7,10-11H2,1H3,(H,23,24)
• InChIKey: BWGLKKTYNGJFPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1851022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31185496
• LogD (pH = 7.4): -0.09931451
• Log P: -0.08976584
• 摩尔折射率: 91.7389 cm^3
• 极化性: 35.339565 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.39
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5