1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(4-cyanophenyl)methyl]piperidin-1-ium bromide

• ChemBase编号: 80937
• 分子式: C22H22BrClN4O
• 平均质量: 473.79328
• 单一同位素质量: 472.06655102
• SMILES: n1c(onc1c1ccc(cc1)Cl)C[N+]1(Cc2ccc(cc2)C#N)CCCCC1.[Br-]
• Canonical SMILES: N#Cc1ccc(cc1)C[N+]1(CCCCC1)Cc1onc(n1)c1ccc(cc1)Cl.[Br-]
• InChI: InChI=1S/C22H22ClN4O.BrH/c23-20-10-8-19(9-11-20)22-25-21(28-26-22)16-27(12-2-1-3-13-27)15-18-6-4-17(14-24)5-7-18;/h4-11H,1-3,12-13,15-16H2;1H/q+1;/p-1
• InChIKey: JGHBOWYUZXUHSR-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(4-cyanophenyl)methyl]piperidin-1-ium bromide
• IUPAC传统名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(4-cyanophenyl)methyl]piperidin-1-ium bromide
• 别名: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-cyanobenzyl)hexahydropyridinium bromide

登记号

• MDL号: MFCD00206156
• PubChem SID: 162068056
• PubChem CID: 2776765

理论计算性质

• Acid pKa: 16.409472
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.89579684
• LogD (pH = 7.4): 0.89579684
• Log P: 0.89579684
• 摩尔折射率: 133.1495 cm^3
• 极化性: 42.616623 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true