N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase ID: 713970
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(noc(c1)CNC(=O)CCC1N(C)CCCC1)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1onc(c1)c1ccccc1F)CCC1CCCCN1C
• InChI: InChI=1S/C19H24FN3O2/c1-23-11-5-4-6-14(23)9-10-19(24)21-13-15-12-18(22-25-15)16-7-2-3-8-17(16)20/h2-3,7-8,12,14H,4-6,9-11,13H2,1H3,(H,21,24)
• InChIKey: FQBYJJGXSJQRMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC Traditional name: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• Synonyms: N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6822105
• LogD (pH = 7.4): 0.5949536
• Log P: 2.7054906
• Molar Refractivity: 94.9709 cm^3
• Polarizability: 37.339466 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.49
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6