1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol

• ChemBase ID: 649889
• Molecular Formular: C12H18F3N3O2
• Molecular Mass: 293.2854296
• Monoisotopic Mass: 293.13511149
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(C(F)(F)F)(O)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(C(F)(F)F)(O)C
• InChI: InChI=1S/C12H18F3N3O2/c1-11(19,12(13,14)15)10-16-9(17-20-10)7-8-3-5-18(2)6-4-8/h8,19H,3-7H2,1-2H3
• InChIKey: PUFYWBURHUBIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol
• Synonyms: 1,1,1-trifluoro-2-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.300855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.447869
• LogD (pH = 7.4): 0.25491598
• Log P: 1.2421726
• Molar Refractivity: 67.6515 cm^3
• Polarizability: 24.693632 Å^3
• Polar Surface Area: 62.39 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: 2.79
• LOG S: -2.71
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 3