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

• ChemBase编号: 527857
• 分子式: C21H27F3N4O
• 平均质量: 408.4604896
• 单一同位素质量: 408.21369616
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(N2CCCCC2)CC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)N1CCCCC1)(F)F
• InChI: InChI=1S/C21H27F3N4O/c22-21(23,24)17-6-4-5-16(13-17)14-19-25-20(29-26-19)15-27-11-7-18(8-12-27)28-9-2-1-3-10-28/h4-6,13,18H,1-3,7-12,14-15H2
• InChIKey: FCCPDJKKPWVWSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.1806696
• LogD (pH = 7.4): 1.2718294
• Log P: 3.91792
• 摩尔折射率: 107.4569 cm^3
• 极化性: 39.667976 Å^3
• 极化表面积: 45.4 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: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5