3-(benzyloxy)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase ID: 517392
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1(nc(c(o1)C)CN1CC(OCc2ccccc2)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)OCc1ccccc1)c1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-16-20(22-21(25-16)18-9-11-26-15-18)13-23-10-5-8-19(12-23)24-14-17-6-3-2-4-7-17/h2-4,6-7,9,11,15,19H,5,8,10,12-14H2,1H3
• InChIKey: RCWCNYJRTRFYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 3-(benzyloxy)-1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}piperidine
• Synonyms: 3-(benzyloxy)-1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.04607
• LogD (pH = 7.4): 3.7029414
• Log P: 4.0858417
• Molar Refractivity: 115.0123 cm^3
• Polarizability: 40.983345 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.43
• LOG S: -4.62
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 6