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

• ChemBase编号: 726937
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1c(noc1c1cnc(N2CC(O)CCC2)cc1)c1c(C)cccc1
• Canonical SMILES: OC1CCCN(C1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C19H20N4O2/c1-13-5-2-3-7-16(13)18-21-19(25-22-18)14-8-9-17(20-11-14)23-10-4-6-15(24)12-23/h2-3,5,7-9,11,15,24H,4,6,10,12H2,1H3
• InChIKey: ZPXSYJFEOMSOPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.869829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9592955
• LogD (pH = 7.4): 4.0378723
• Log P: 4.0389767
• 摩尔折射率: 118.3167 cm^3
• 极化性: 37.09695 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.59
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 3