1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidine

• ChemBase ID: 844342
• Molecular Formular: C17H21ClN2O
• Molecular Mass: 304.81444
• Monoisotopic Mass: 304.13424098
• SMILES: c1(nc(c(o1)C)CN1CC(CCC1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H21ClN2O/c1-12-6-5-9-20(10-12)11-16-13(2)21-17(19-16)14-7-3-4-8-15(14)18/h3-4,7-8,12H,5-6,9-11H2,1-2H3
• InChIKey: PWDPVZYVAJIEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidine
• IUPAC Traditional name: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidine
• Synonyms: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2970141
• LogD (pH = 7.4): 3.0703416
• Log P: 3.9817212
• Molar Refractivity: 96.4576 cm^3
• Polarizability: 33.915268 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.16
• LOG S: -3.58
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3