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

• ChemBase编号: 334141
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: n1c(noc1CN1CC(C(=O)Cc2ccccc2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)19-10-8-17(9-11-19)22-27-21(31-28-22)15-29-12-4-7-18(14-29)20(30)13-16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-15H2
• InChIKey: ADERLLFOCACEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401811
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.097172
• LogD (pH = 7.4): 5.428162
• Log P: 5.560186
• 摩尔折射率: 122.4295 cm^3
• 极化性: 41.89915 Å^3
• 极化表面积: 59.23 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: -5.21
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6