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

• ChemBase编号: 739148
• 分子式: C23H25F3N4O
• 平均质量: 430.4660096
• 单一同位素质量: 430.1980461
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: FC(c1cccc(c1)Cc1noc(n1)CN1CCCCC1CCc1ccccn1)(F)F
• InChI: InChI=1S/C23H25F3N4O/c24-23(25,26)18-7-5-6-17(14-18)15-21-28-22(31-29-21)16-30-13-4-2-9-20(30)11-10-19-8-1-3-12-27-19/h1,3,5-8,12,14,20H,2,4,9-11,13,15-16H2
• InChIKey: FYGPCVMMIZSISI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9937966
• LogD (pH = 7.4): 4.6820307
• Log P: 5.060732
• 摩尔折射率: 113.0639 cm^3
• 极化性: 41.945965 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.44
• LOG S: -5.28
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7