(3-ethyl-1-{[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)methanol

• ChemBase ID: 817003
• Molecular Formular: C12H18F3N3O2
• Molecular Mass: 293.2854296
• Monoisotopic Mass: 293.13511149
• SMILES: c1(nc(on1)CN1CC(CO)(CCC1)CC)C(F)(F)F
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C12H18F3N3O2/c1-2-11(8-19)4-3-5-18(7-11)6-9-16-10(17-20-9)12(13,14)15/h19H,2-8H2,1H3
• InChIKey: DTSYXJACIMOZRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071731
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5869532
• LogD (pH = 7.4): 2.220019
• Log P: 2.2386794
• Molar Refractivity: 67.5658 cm^3
• Polarizability: 24.759212 Å^3
• Polar Surface Area: 62.39 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: 1.89
• LOG S: -1.95
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5