4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

• ChemBase编号: 308992
• 分子式: C9H15N3O
• 平均质量: 181.2349
• 单一同位素质量: 181.12151212
• SMILES: n1c(onc1C)CC1CCNCC1
• Canonical SMILES: Cc1noc(n1)CC1CCNCC1
• InChI: InChI=1S/C9H15N3O/c1-7-11-9(13-12-7)6-8-2-4-10-5-3-8/h8,10H,2-6H2,1H3
• InChIKey: JFWWSIFIEJXLMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

登记号

• CAS号: 1211666-31-7
• MDL号: MFCD13188595

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.633762
• LogD (pH = 7.4): -2.0923846
• Log P: 0.7213777
• 摩尔折射率: 50.7459 cm^3
• 极化性: 18.984207 Å^3
• 极化表面积: 50.95 Å^2