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

• ChemBase ID: 846108
• Molecular Formular: C16H24N6O2
• Molecular Mass: 332.40076
• Monoisotopic Mass: 332.19607404
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2nonc2)CCC1
• Canonical SMILES: O=C(c1nonc1)NCC1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C16H24N6O2/c1-12(2)22-7-5-17-15(22)11-21-6-3-4-13(10-21)8-18-16(23)14-9-19-24-20-14/h5,7,9,12-13H,3-4,6,8,10-11H2,1-2H3,(H,18,23)
• InChIKey: QGBJNNROFFRLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)methyl]-1,2,5-oxadiazole-3-carboxamide
• IUPAC Traditional name: N-({1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide
• Synonyms: N-({1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}methyl)-1,2,5-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.559813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.318618
• LogD (pH = 7.4): 0.03929737
• Log P: 0.22744997
• Molar Refractivity: 91.1605 cm^3
• Polarizability: 33.884155 Å^3
• Polar Surface Area: 89.08 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: 1.6
• LOG S: -2.99
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 6