6-(4-fluorophenyl)-2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 551836
• 分子式: C18H19FN2O4
• 平均质量: 346.3528632
• 单一同位素质量: 346.13288532
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccc(cc1)F)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)c1nc(ccc1C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H19FN2O4/c19-13-4-2-12(3-5-13)15-7-6-14(17(23)24)16(20-15)21-9-1-8-18(25,10-21)11-22/h2-7,22,25H,1,8-11H2,(H,23,24)
• InChIKey: LBTMQLPBNUYSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-(4-fluorophenyl)-2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-(4-fluorophenyl)-2-[3-hydroxy-3-(hydroxymethyl)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.7195556
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.61025155
• LogD (pH = 7.4): -0.6693771
• Log P: 0.754716
• 摩尔折射率: 90.5654 cm^3
• 极化性: 35.09414 Å^3
• 极化表面积: 93.89 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: 3
• Log P: 0.73
• LOG S: -2.35
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 4