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

• ChemBase ID: 386294
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(nc(on1)CN1CC(c2n(ccn2)CCCC)CCC1)C(=O)N
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C16H24N6O2/c1-2-3-8-22-9-6-18-16(22)12-5-4-7-21(10-12)11-13-19-15(14(17)23)20-24-13/h6,9,12H,2-5,7-8,10-11H2,1H3,(H2,17,23)
• InChIKey: IEEQGTUYIMOPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[3-(1-butylimidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[3-(1-butyl-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): -0.62435687
• LogD (pH = 7.4): 1.0991861
• Log P: 1.2829422
• Molar Refractivity: 91.0911 cm^3
• Polarizability: 33.805622 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.07
• LOG S: -2.54
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 7