4-{2-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

• ChemBase ID: 609176
• Molecular Formular: C18H17FN4O
• Molecular Mass: 324.3521832
• Monoisotopic Mass: 324.1386394
• SMILES: c1(n(ncn1)c1cc(F)ccc1)c1c(N2CCOCC2)cccc1
• Canonical SMILES: Fc1cccc(c1)n1ncnc1c1ccccc1N1CCOCC1
• InChI: InChI=1S/C18H17FN4O/c19-14-4-3-5-15(12-14)23-18(20-13-21-23)16-6-1-2-7-17(16)22-8-10-24-11-9-22/h1-7,12-13H,8-11H2
• InChIKey: HUXKCCLINXTLOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine
• IUPAC Traditional name: 4-{2-[2-(3-fluorophenyl)-1,2,4-triazol-3-yl]phenyl}morpholine
• Synonyms: 4-{2-[1-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.429525
• LogD (pH = 7.4): 3.42956
• Log P: 3.4295602
• Molar Refractivity: 102.4149 cm^3
• Polarizability: 34.906788 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.77
• LOG S: -3.93
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3