1-(5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine

• ChemBase ID: 492173
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(onc1)C
• Canonical SMILES: Cc1ccccc1C1CCCN(C1)C(=O)c1cnoc1C
• InChI: InChI=1S/C17H20N2O2/c1-12-6-3-4-8-15(12)14-7-5-9-19(11-14)17(20)16-10-18-21-13(16)2/h3-4,6,8,10,14H,5,7,9,11H2,1-2H3
• InChIKey: IISMVZLNSHVZBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine
• IUPAC Traditional name: 1-(5-methyl-1,2-oxazole-4-carbonyl)-3-(2-methylphenyl)piperidine
• Synonyms: 1-[(5-methyl-4-isoxazolyl)carbonyl]-3-(2-methylphenyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6979086
• LogD (pH = 7.4): 2.6979094
• Log P: 2.6979094
• Molar Refractivity: 83.2713 cm^3
• Polarizability: 30.751356 Å^3
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.78
• LOG S: -2.79
• Polar Surface Area: 46.34 Å^2
• Rotatable Bonds: 2