4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine

• ChemBase编号: 10539
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: o1c(nc(n1)c1cccc(c1)C(F)(F)F)C1CCNCC1
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)C1CCNCC1)(F)F
• InChI: InChI=1S/C14H14F3N3O/c15-14(16,17)11-3-1-2-10(8-11)12-19-13(21-20-12)9-4-6-18-7-5-9/h1-3,8-9,18H,4-7H2
• InChIKey: FUFZNHHSSMCXCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
• IUPAC传统名: 4-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine
• 别名: 5-(Piperidin-4-yl)-3-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole; 4-{3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}piperidine; 4-{3-[3-(Trifluoromethyl)phenyl]-[1,2,4]-oxadiazol-5-yl}piperidine; 4-(3-[3-(TRIFLUOROMETHYL)PHENYL]-1,2,4-OXADIAZOL-5-YL)PIPERIDINE

登记号

• CAS号: 606103-16-6
• MDL号: MFCD03424498
• PubChem SID: 160973846
• PubChem CID: 2778960

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.06252434
• LogD (pH = 7.4): 0.95005083
• Log P: 3.2515326
• 摩尔折射率: 82.9312 cm^3
• 极化性: 26.741758 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 69-71°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: 98%