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

• ChemBase编号: 550811
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1CCC(CC1)OCc1ccccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCC(CC1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C23H24F3N3O2/c24-23(25,26)19-8-4-7-18(13-19)14-21-27-22(31-28-21)15-29-11-9-20(10-12-29)30-16-17-5-2-1-3-6-17/h1-8,13,20H,9-12,14-16H2
• InChIKey: NKZFCUKEDSRZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3807175
• LogD (pH = 7.4): 4.6250143
• Log P: 4.728515
• 摩尔折射率: 112.9519 cm^3
• 极化性: 41.77678 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -5.23
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7