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

• ChemBase编号: 414458
• 分子式: C17H20F3N3O
• 平均质量: 339.3554096
• 单一同位素质量: 339.15584694
• SMILES: n1c(noc1CCCN1CCCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CCCN1CCCCC1)(F)F
• InChI: InChI=1S/C17H20F3N3O/c18-17(19,20)14-8-6-13(7-9-14)16-21-15(24-22-16)5-4-12-23-10-2-1-3-11-23/h6-9H,1-5,10-12H2
• InChIKey: WOEPEEHHLLXOPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propyl)piperidine
• IUPAC传统名: 1-(3-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propyl)piperidine
• 别名: 1-(3-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}propyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1501548
• LogD (pH = 7.4): 2.8250892
• Log P: 4.3860593
• 摩尔折射率: 97.525 cm^3
• 极化性: 32.197647 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.05
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6