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

• ChemBase编号: 761140
• 分子式: C20H19F3N4O2
• 平均质量: 404.3856696
• 单一同位素质量: 404.14601053
• SMILES: n1c(noc1c1cnc(N2CC(CO)CCC2)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O2/c21-20(22,23)16-5-1-4-14(9-16)18-25-19(29-26-18)15-6-7-17(24-10-15)27-8-2-3-13(11-27)12-28/h1,4-7,9-10,13,28H,2-3,8,11-12H2
• InChIKey: GKVZMYQRPFCOND-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-yl]methanol
• IUPAC传统名: [1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-yl]methanol
• 别名: [1-(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.405136
• LogD (pH = 7.4): 4.487445
• Log P: 4.4886074
• 摩尔折射率: 124.1892 cm^3
• 极化性: 38.2213 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: 4.45
• LOG S: -5.95
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5