3-(1H-imidazol-2-yl)-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine

• ChemBase ID: 819927
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)C(=O)N1CCCC(C1)c1ncc[nH]1)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)8-13-9-14(19-22-13)16(21)20-7-3-4-12(10-20)15-17-5-6-18-15/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: WLKHQAXIVZPUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-2-yl)-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine
• IUPAC Traditional name: 3-(1H-imidazol-2-yl)-1-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]piperidine
• Synonyms: 3-(1H-imidazol-2-yl)-1-[(5-isobutylisoxazol-3-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1494906
• LogD (pH = 7.4): 1.8627836
• Log P: 1.9055098
• Molar Refractivity: 83.8608 cm^3
• Polarizability: 31.360744 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -2.81
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4