3-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde

• ChemBase编号: 33483
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1c(noc1CN1CCC(CC1)C)c1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1noc(n1)CN1CCC(CC1)C
• InChI: InChI=1S/C16H19N3O2/c1-12-5-7-19(8-6-12)10-15-17-16(18-21-15)14-4-2-3-13(9-14)11-20/h2-4,9,11-12H,5-8,10H2,1H3
• InChIKey: ITBBPTITTKPLMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde
• IUPAC传统名: 3-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde
• 别名: 3-{5-[(4-Methylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}benzaldehyde

登记号

• MDL号: MFCD12026824
• PubChem SID: 160996790
• PubChem CID: 25219237

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5953219
• LogD (pH = 7.4): 2.9263234
• Log P: 3.0583515
• 摩尔折射率: 93.2295 cm^3
• 极化性: 31.294456 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false