5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-fluorophenyl)methyl]piperidin-2-one

• ChemBase编号: 662147
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: n1c(C2CN(C(=O)CC2)Cc2cc(F)ccc2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C21H18FN5O2/c22-16-3-1-2-13(8-16)10-27-11-15(5-7-19(27)28)21-25-20(26-29-21)14-4-6-17-18(9-14)24-12-23-17/h1-4,6,8-9,12,15H,5,7,10-11H2,(H,23,24)
• InChIKey: XCWBJBOKPUGFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-fluorophenyl)methyl]piperidin-2-one
• IUPAC传统名: 5-[3-(1H-1,3-benzodiazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(3-fluorophenyl)methyl]piperidin-2-one
• 别名: 5-[3-(1H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(3-fluorobenzyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.507516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.960806
• LogD (pH = 7.4): 3.2108364
• Log P: 3.2155907
• 摩尔折射率: 115.4632 cm^3
• 极化性: 40.81332 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.45
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4