1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol

• ChemBase编号: 675860
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: n1c(noc1c1cnc(N2CC(O)CCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c20-19(21,22)14-4-1-3-12(9-14)17-24-18(28-25-17)13-6-7-16(23-10-13)26-8-2-5-15(27)11-26/h1,3-4,6-7,9-10,15,27H,2,5,8,11H2
• InChIKey: ZMPWYSCXCHFDEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol
• IUPAC传统名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol
• 别名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-ol

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.3378105
• LogD (pH = 7.4): 4.416389
• Log P: 4.417494
• 摩尔折射率: 119.2492 cm^3
• 极化性: 36.398357 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.869829

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.03
• LOG S: -5.49
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4