4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

• ChemBase ID: 363255
• Molecular Formular: C21H19F4N3O2
• Molecular Mass: 421.3880728
• Monoisotopic Mass: 421.14133974
• SMILES: n1c(noc1CN1CCC(Oc2c(F)cccc2)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Fc1ccccc1OC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F4N3O2/c22-17-3-1-2-4-18(17)29-16-9-11-28(12-10-16)13-19-26-20(27-30-19)14-5-7-15(8-6-14)21(23,24)25/h1-8,16H,9-13H2
• InChIKey: BGYWVWPZUBIZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• IUPAC Traditional name: 4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
• Synonyms: 4-(2-fluorophenoxy)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.5515854
• LogD (pH = 7.4): 4.7999115
• Log P: 4.9045763
• Molar Refractivity: 114.1292 cm^3
• Polarizability: 38.610203 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -5.35
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 5