3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]pyridine

• ChemBase ID: 682700
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: C(=O)(c1c(onc1CC)C)N1C(c2cnccc2)CCCC1
• Canonical SMILES: CCc1noc(c1C(=O)N1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C17H21N3O2/c1-3-14-16(12(2)22-19-14)17(21)20-10-5-4-8-15(20)13-7-6-9-18-11-13/h6-7,9,11,15H,3-5,8,10H2,1-2H3
• InChIKey: MWLWXKHCYVXOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]pyridine
• Synonyms: 3-{1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]piperidin-2-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0155911
• LogD (pH = 7.4): 2.083232
• Log P: 2.084185
• Molar Refractivity: 85.0078 cm^3
• Polarizability: 31.699425 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.83
• LOG S: -0.79
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3