2-(5-methyl-1,2-oxazol-3-yl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidine

• ChemBase ID: 363014
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(c2noc(c2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H20N4O2/c1-13-12-17(22-25-13)18-4-2-3-11-23(18)19(24)15-7-5-14(6-8-15)16-9-10-20-21-16/h5-10,12,18H,2-4,11H2,1H3,(H,20,21)
• InChIKey: OUTYYROGJCKSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0407226
• LogD (pH = 7.4): 3.0408702
• Log P: 3.040872
• Molar Refractivity: 95.9508 cm^3
• Polarizability: 36.729218 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.69
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 3