4-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine

• ChemBase编号: 10537
• 分子式: C12H14N4O
• 平均质量: 230.26576
• 单一同位素质量: 230.11676109
• SMILES: o1c(nc(n1)c1ccncc1)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1onc(n1)c1ccncc1
• InChI: InChI=1S/C12H14N4O/c1-5-13-6-2-9(1)11-15-12(17-16-11)10-3-7-14-8-4-10/h1-2,5-6,10,14H,3-4,7-8H2
• InChIKey: OAAGDVLVOKMRCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine
• 别名: 4-[3-(Pyridin-4-yl)-1,2,4-oxadiazol-5-yl]piperidine; 5-(Piperidin-4-yl)-3-(pyridin-4-yl)-1,2,4-oxadiazole; 4-[5-(Piperidin-4-yl)-1,2,4-oxadiazol-3-yl]pyridine; 4-[5-(Piperidin-4-yl)-[1,2,4]-oxadiazol-3-yl]-pyridine

登记号

• CAS号: 276237-03-7
• MDL号: MFCD03426075
• PubChem SID: 160973844
• PubChem CID: 2761143

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1751769
• LogD (pH = 7.4): -1.1618845
• Log P: 1.1394417
• 摩尔折射率: 74.8006 cm^3
• 极化性: 24.746044 Å^3
• 极化表面积: 63.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 78-80°C; 82-85°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• TSCA收录: false