3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 727912
• Molecular Formular: C17H16F3N3O4
• Molecular Mass: 383.3218496
• Monoisotopic Mass: 383.10929067
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C17H16F3N3O4/c18-17(19,20)13-5-3-11(4-6-13)16(26)12-2-1-7-22(8-12)14(24)9-23-10-15(25)27-21-23/h3-6,10,12H,1-2,7-9H2
• InChIKey: LQKKNMWOUNKVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-(2-oxo-2-{3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}ethyl)-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 3.52
• LOG S: -5.01
• Polar Surface Area: 90.35 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: -2.7522194
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1332655
• LogD (pH = 7.4): -2.1332667
• Log P: -2.115897
• Molar Refractivity: 119.3153 cm^3
• Polarizability: 32.279606 Å^3
• Polar Surface Area: 90.35 Å^2
• Rotatable Bonds: 5