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

• ChemBase ID: 623764
• Molecular Formular: C16H22N4O2
• Molecular Mass: 302.37148
• Monoisotopic Mass: 302.17427596
• SMILES: c1(C(=O)N2CC(c3[nH]ncc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCC(C1)c1ccn[nH]1)C
• InChI: InChI=1S/C16H22N4O2/c1-11(2)8-13-9-15(22-19-13)16(21)20-7-3-4-12(10-20)14-5-6-17-18-14/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,17,18)
• InChIKey: JEHRWAICXOIVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5780957
• LogD (pH = 7.4): 1.5782535
• Log P: 1.5782559
• Molar Refractivity: 84.946 cm^3
• Polarizability: 31.35173 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: 0.63
• LOG S: -1.94
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4