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

• ChemBase编号: 667313
• 分子式: C18H17F3N4OS
• 平均质量: 394.4139896
• 单一同位素质量: 394.10751684
• SMILES: n1c(noc1CN1C(c2nccs2)CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCCC1c1nccs1)(F)F
• InChI: InChI=1S/C18H17F3N4OS/c19-18(20,21)13-6-4-12(5-7-13)16-23-15(26-24-16)11-25-9-2-1-3-14(25)17-22-8-10-27-17/h4-8,10,14H,1-3,9,11H2
• InChIKey: YWXBJDIGYOFJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.39

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0146346
• LogD (pH = 7.4): 4.5580463
• Log P: 4.5720935
• 摩尔折射率: 106.9639 cm^3
• 极化性: 36.047455 Å^3
• 极化表面积: 55.05 Å^2