1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 493204
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c1(nc(c(o1)C)CN1CC(O)CCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCCC(C1)O
• InChI: InChI=1S/C21H24N2O3/c1-14-19(13-23-11-5-6-15(24)12-23)22-21(26-14)18-9-10-20(25-2)17-8-4-3-7-16(17)18/h3-4,7-10,15,24H,5-6,11-13H2,1-2H3
• InChIKey: WQGQCWCOCVIRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol
• Synonyms: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88576
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5803959
• LogD (pH = 7.4): 2.2880437
• Log P: 2.7696054
• Molar Refractivity: 111.4561 cm^3
• Polarizability: 40.8599 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.36
• LOG S: -3.63
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4