2-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 380535
• 分子式: C18H19FN2O3
• 平均质量: 330.3534632
• 单一同位素质量: 330.1379707
• SMILES: c1(c(CN2CCC(CC2)(c2ccc(cc2)F)O)nccc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H19FN2O3/c19-14-5-3-13(4-6-14)18(24)7-10-21(11-8-18)12-16-15(17(22)23)2-1-9-20-16/h1-6,9,24H,7-8,10-12H2,(H,22,23)
• InChIKey: XOGLIVWAKRWZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.1700208
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1494441
• LogD (pH = 7.4): -1.3834724
• Log P: -1.1499951
• 摩尔折射率: 87.6207 cm^3
• 极化性: 33.499344 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.83
• LOG S: -0.9
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4