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

• ChemBase编号: 484282
• 分子式: C22H20F3N5O
• 平均质量: 427.4223096
• 单一同位素质量: 427.16199495
• SMILES: n1c(noc1CN1CCC(c2nc3c([nH]2)cccc3)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1nc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C22H20F3N5O/c23-22(24,25)16-7-5-14(6-8-16)21-28-19(31-29-21)13-30-11-9-15(10-12-30)20-26-17-3-1-2-4-18(17)27-20/h1-8,15H,9-13H2,(H,26,27)
• InChIKey: RZXXASCXJJZBRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3444896
• LogD (pH = 7.4): 4.431796
• Log P: 4.8781996
• 摩尔折射率: 121.076 cm^3
• 极化性: 42.340893 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.11
• LOG S: -6.11
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4