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

• ChemBase ID: 699059
• Molecular Formular: C17H19F3N2O2
• Molecular Mass: 340.3401696
• Monoisotopic Mass: 340.13986252
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c1-11-15(10-22-7-5-14(23)6-8-22)21-16(24-11)12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14,23H,5-8,10H2,1H3
• InChIKey: HIGARFWVIJEDOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.40229073
• LogD (pH = 7.4): 2.024373
• Log P: 2.3582456
• Molar Refractivity: 94.7372 cm^3
• Polarizability: 31.868652 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: 2.57
• LOG S: -2.87
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 3