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

• ChemBase编号: 501120
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: n1c(onc1CC(C)C)c1cnc(N2CC(C(O)(C)C)CCC2)cc1
• Canonical SMILES: CC(Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)C(O)(C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-13(2)10-16-21-18(25-22-16)14-7-8-17(20-11-14)23-9-5-6-15(12-23)19(3,4)24/h7-8,11,13,15,24H,5-6,9-10,12H2,1-4H3
• InChIKey: LEYKMPHOPYKFCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)propan-2-ol
• IUPAC传统名: 2-(1-{5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-3-yl)propan-2-ol
• 别名: 2-{1-[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]piperidin-3-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 15.028046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6255934
• LogD (pH = 7.4): 3.7083497
• Log P: 3.7095191
• 摩尔折射率: 110.2623 cm^3
• 极化性: 37.867573 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: 3.31
• LOG S: -4.54
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5