5-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 667625
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nc(on1)CN1CC(c2n(ccn2)Cc2ccccc2)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c20-17(26)18-22-16(27-23-18)13-24-9-4-7-15(12-24)19-21-8-10-25(19)11-14-5-2-1-3-6-14/h1-3,5-6,8,10,15H,4,7,9,11-13H2,(H2,20,26)
• InChIKey: ASQLYYVEMIKGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[3-(1-benzylimidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16042513
• LogD (pH = 7.4): 1.567604
• Log P: 1.7455508
• Molar Refractivity: 101.8301 cm^3
• Polarizability: 37.84502 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.25
• LOG S: -2.94
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 6