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

• ChemBase编号: 338382
• 分子式: C18H17F3N2O3
• 平均质量: 366.3343896
• 单一同位素质量: 366.11912707
• SMILES: C(c1cc(C2(CCN(c3cc(C(=O)O)ccn3)CC2)O)ccc1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H17F3N2O3/c19-18(20,21)14-3-1-2-13(11-14)17(26)5-8-23(9-6-17)15-10-12(16(24)25)4-7-22-15/h1-4,7,10-11,26H,5-6,8-9H2,(H,24,25)
• InChIKey: YQCUJKMRFINICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-4-carboxylic acid
• IUPAC传统名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl}pyridine-4-carboxylic acid
• 别名: 2-{4-hydroxy-4-[3-(trifluoromethyl)phenyl]-1-piperidinyl}isonicotinic acid

理论计算性质

JChem

• 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
• Acid pKa: 0.89184344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2611071
• LogD (pH = 7.4): 0.8705381
• Log P: 1.2693672
• 摩尔折射率: 90.0996 cm^3
• 极化性: 32.757263 Å^3

Provided by Chembridge

• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.2