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

• ChemBase ID: 80937
• Molecular Formular: C22H22BrClN4O
• Molecular Mass: 473.79328
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(4-cyanophenyl)methyl]piperidin-1-ium bromide
• IUPAC Traditional name: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-[(4-cyanophenyl)methyl]piperidin-1-ium bromide
• Synonyms: 1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(4-cyanobenzyl)hexahydropyridinium bromide

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 16.409472
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89579684
• LogD (pH = 7.4): 0.89579684
• Log P: 0.89579684
• Molar Refractivity: 133.1495 cm^3
• Polarizability: 42.616623 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true