ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate

• ChemBase ID: 349153
• Molecular Formular: C19H23FN2O3
• Molecular Mass: 346.3959232
• Monoisotopic Mass: 346.16927083
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)OCC)CCC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C19H23FN2O3/c1-3-24-19(23)14-7-6-10-22(11-14)12-17-13(2)25-18(21-17)15-8-4-5-9-16(15)20/h4-5,8-9,14H,3,6-7,10-12H2,1-2H3
• InChIKey: ZCIHCYBFYBAMBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.085358
• LogD (pH = 7.4): 2.7054207
• Log P: 3.0367594
• Molar Refractivity: 103.0012 cm^3
• Polarizability: 36.159935 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.5
• LOG S: -3.78
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4