2-(1-ethylpiperidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide

• ChemBase ID: 839582
• Molecular Formular: C19H24FN3O2
• Molecular Mass: 345.4111632
• Monoisotopic Mass: 345.18525524
• SMILES: c1(noc(c1)CNC(=O)CC1CCN(CC1)CC)c1c(F)cccc1
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-2-23-9-7-14(8-10-23)11-19(24)21-13-15-12-18(22-25-15)16-5-3-4-6-17(16)20/h3-6,12,14H,2,7-11,13H2,1H3,(H,21,24)
• InChIKey: BJWGUCNXOCZXTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1-ethylpiperidin-4-yl)-N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}acetamide
• Synonyms: 2-(1-ethyl-4-piperidinyl)-N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3686905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8141866
• LogD (pH = 7.4): 0.75606877
• Log P: 2.4102201
• Molar Refractivity: 95.3253 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: 2.11
• LOG S: -3.52
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 6