6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 612277
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(c1cc(C2(CCN(c3ncc(C(=O)O)cc3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-3-1-2-13(10-14)17(26)6-8-23(9-7-17)15-5-4-12(11-22-15)16(24)25/h1-5,10-11,26H,6-9H2,(H,24,25)
• InChIKey: YPFUORAWWLINAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.978052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2439103
• LogD (pH = 7.4): 0.28775465
• Log P: 1.2982303
• 摩尔折射率: 90.0996 cm^3
• 极化性: 32.756413 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.05
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4