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

• ChemBase ID: 855945
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)CO)c1c(C)cccc1
• Canonical SMILES: OCC1CCN(CC1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-13-5-3-4-6-16(13)18-19-17(14(2)22-18)11-20-9-7-15(12-21)8-10-20/h3-6,15,21H,7-12H2,1-2H3
• InChIKey: CBYGYPVXYYKXQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.21258983
• LogD (pH = 7.4): 1.9347022
• Log P: 2.4544191
• Molar Refractivity: 98.6227 cm^3
• Polarizability: 34.42176 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.64
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4