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

• ChemBase ID: 445223
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-16-21(15-24-12-6-8-18(25)14-24)23-22(26-16)17-7-5-11-20(13-17)27-19-9-3-2-4-10-19/h2-5,7,9-11,13,18,25H,6,8,12,14-15H2,1H3
• InChIKey: OTVSVUFBPVGBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3880571
• LogD (pH = 7.4): 3.0488746
• Log P: 3.4380872
• Molar Refractivity: 114.7835 cm^3
• Polarizability: 41.144917 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.2
• LOG S: -4.44
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5