3-(4-ethyl-1H-pyrazol-5-yl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine

• ChemBase ID: 564533
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)CC)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-14-11-21-22-18(14)16-9-6-10-24(12-16)20(25)17-13-26-23-19(17)15-7-4-3-5-8-15/h3-5,7-8,11,13,16H,2,6,9-10,12H2,1H3,(H,21,22)
• InChIKey: XYWHYTXXOUUBIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• IUPAC Traditional name: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidine
• Synonyms: 3-(4-ethyl-1H-pyrazol-5-yl)-1-[(3-phenylisoxazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256258
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.08569
• LogD (pH = 7.4): 3.085825
• Log P: 3.0858266
• Molar Refractivity: 101.1069 cm^3
• Polarizability: 38.586178 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: 1.25
• LOG S: -2.81
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4