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

• ChemBase编号: 747345
• 分子式: C20H19F3N4O3
• 平均质量: 420.3850696
• 单一同位素质量: 420.14092515
• SMILES: n1c(noc1c1cnc(N2CCC(CC2)(O)CO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1(O)CCN(CC1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O3/c21-20(22,23)15-3-1-2-13(10-15)17-25-18(30-26-17)14-4-5-16(24-11-14)27-8-6-19(29,12-28)7-9-27/h1-5,10-11,28-29H,6-9,12H2
• InChIKey: GPZMZMAQGDWKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-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: 13.806561
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.044486
• LogD (pH = 7.4): 3.1270504
• Log P: 3.128217
• 摩尔折射率: 125.6519 cm^3
• 极化性: 38.902187 Å^3
• 极化表面积: 95.51 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: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.26
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 5