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

• ChemBase编号: 459158
• 分子式: C20H20F3N5O2
• 平均质量: 419.4003096
• 单一同位素质量: 419.15690957
• SMILES: n1c(noc1c1cnc(N2CCN(CC2)CCO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN1CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N5O2/c21-20(22,23)16-3-1-2-14(12-16)18-25-19(30-26-18)15-4-5-17(24-13-15)28-8-6-27(7-9-28)10-11-29/h1-5,12-13,29H,6-11H2
• InChIKey: PPJGLPWHZQSUSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0854487
• LogD (pH = 7.4): 3.590524
• Log P: 3.8090515
• 摩尔折射率: 128.0881 cm^3
• 极化性: 39.749886 Å^3
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.33
• LOG S: -4.95
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 6