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

• ChemBase编号: 442855
• 分子式: C22H23F3N4O
• 平均质量: 416.4394296
• 单一同位素质量: 416.18239604
• SMILES: n1c(noc1CN1C(CCc2ncccc2)CCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCCCC1CCc1ccccn1)(F)F
• InChI: InChI=1S/C22H23F3N4O/c23-22(24,25)17-9-7-16(8-10-17)21-27-20(30-28-21)15-29-14-4-2-6-19(29)12-11-18-5-1-3-13-26-18/h1,3,5,7-10,13,19H,2,4,6,11-12,14-15H2
• InChIKey: NAZQVEXJKDVNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]ethyl}pyridine
• IUPAC传统名: 2-{2-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-2-yl]ethyl}pyridine
• 别名: 2-{2-[1-({3-[4-(trifluoromethyl)phenyl]-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): 2.5945392
• LogD (pH = 7.4): 4.3988385
• Log P: 5.097954
• 摩尔折射率: 119.1287 cm^3
• 极化性: 40.84638 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.48
• LOG S: -5.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6