1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase ID: 369988
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: n1c(cc(o1)CN1C(CCn2nccc2)CCCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C21H26N4O/c1-17-6-8-18(9-7-17)21-15-20(26-23-21)16-24-12-3-2-5-19(24)10-14-25-13-4-11-22-25/h4,6-9,11,13,15,19H,2-3,5,10,12,14,16H2,1H3
• InChIKey: WIEFEYZHGZHQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC Traditional name: 1-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2-[2-(pyrazol-1-yl)ethyl]piperidine
• Synonyms: 1-{[3-(4-methylphenyl)-5-isoxazolyl]methyl}-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8270989
• LogD (pH = 7.4): 2.4842405
• Log P: 3.94536
• Molar Refractivity: 115.3956 cm^3
• Polarizability: 40.89905 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -3.21
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6