6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-2-carboxylic acid

• ChemBase编号: 577447
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: n1c(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)13-4-1-3-12(11-13)17(26)7-9-23(10-8-17)15-6-2-5-14(22-15)16(24)25/h1-6,11,26H,7-10H2,(H,24,25)
• InChIKey: WBYRUPWVSRUQHZ-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-2-carboxylic acid
• IUPAC传统名: 6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-2-carboxylic acid
• 别名: 6-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.7274207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3003093
• LogD (pH = 7.4): 0.7538789
• Log P: 1.315764
• 摩尔折射率: 89.7276 cm^3
• 极化性: 32.76262 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: 2.09
• LOG S: -3.66
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4