4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholine

• ChemBase ID: 654301
• Molecular Formular: C14H15FN4O2
• Molecular Mass: 290.2929032
• Monoisotopic Mass: 290.11790396
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)F)N1CCOCC1
• InChI: InChI=1S/C14H15FN4O2/c15-12-3-1-11(2-4-12)9-19-10-13(16-17-19)14(20)18-5-7-21-8-6-18/h1-4,10H,5-9H2
• InChIKey: QMVMNGHJRPGLIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholine
• IUPAC Traditional name: 4-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}morpholine
• Synonyms: 4-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}morpholine

CALCULATED PROPERTIES

JChem

• Polarizability: 27.559048 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3527473
• LogD (pH = 7.4): 1.3527474
• Log P: 1.3527474
• Molar Refractivity: 85.7217 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 0
• Log P: 0.47
• LOG S: -1.94