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

• ChemBase编号: 427994
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)O)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c20-19(21,22)14-3-1-2-12(10-14)17-24-18(28-25-17)13-4-5-16(23-11-13)26-8-6-15(27)7-9-26/h1-5,10-11,15,27H,6-9H2
• InChIKey: GGXDBOMZDOUDMR-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-4-ol
• IUPAC传统名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-ol
• 别名: 1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9312322
• LogD (pH = 7.4): 4.0138383
• Log P: 4.0150056
• 摩尔折射率: 119.47 cm^3
• 极化性: 36.398403 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.67
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4