4-phenyl-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 697705
• 分子式: C21H18F3N3O
• 平均质量: 385.3823296
• 单一同位素质量: 385.14019687
• SMILES: n1c(noc1CN1CC=C(CC1)c1ccccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCC(=CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C21H18F3N3O/c22-21(23,24)18-8-6-17(7-9-18)20-25-19(28-26-20)14-27-12-10-16(11-13-27)15-4-2-1-3-5-15/h1-10H,11-14H2
• InChIKey: BAAHZFJVWKPFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-phenyl-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3,6-dihydro-2H-pyridine
• 别名: 4-phenyl-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8359857
• LogD (pH = 7.4): 5.2631335
• Log P: 5.437782
• 摩尔折射率: 113.4102 cm^3
• 极化性: 37.93849 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -5.4
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4