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

• ChemBase编号: 729080
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)CO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)16-3-1-2-14(10-16)18-25-19(29-26-18)15-4-5-17(24-11-15)27-8-6-13(12-28)7-9-27/h1-5,10-11,13,28H,6-9,12H2
• InChIKey: VQKUGEIDRGENGO-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-yl]methanol
• IUPAC传统名: [1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-yl]methanol
• 别名: [1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.35923
• LogD (pH = 7.4): 4.4421186
• Log P: 4.4432898
• 摩尔折射率: 124.288 cm^3
• 极化性: 38.221306 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.97
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5