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

• ChemBase编号: 839704
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N2CCC(CC2)O)cc1
• Canonical SMILES: OC1CCN(CC1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H19FN4O2/c20-15-4-1-13(2-5-15)11-17-22-19(26-23-17)14-3-6-18(21-12-14)24-9-7-16(25)8-10-24/h1-6,12,16,25H,7-11H2
• InChIKey: VJCXEZZDDZLCDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)piperidin-4-ol
• 别名: 1-{5-[3-(4-fluorobenzyl)-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): 3.1622105
• LogD (pH = 7.4): 3.2452562
• Log P: 3.2464302
• 摩尔折射率: 107.6479 cm^3
• 极化性: 36.09334 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: 2.83
• LOG S: -4.2
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4