4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 539842
• Molecular Formular: C14H13F3N4O2
• Molecular Mass: 326.2738296
• Monoisotopic Mass: 326.09906034
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O2/c15-14(16,17)11-7-21(5-6-23-11)13(22)10-3-1-9(2-4-10)12-18-8-19-20-12/h1-4,8,11H,5-7H2,(H,18,19,20)
• InChIKey: USWZOAPQXYHVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.439981
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9271301
• LogD (pH = 7.4): 1.9233512
• Log P: 1.9272214
• Molar Refractivity: 87.3972 cm^3
• Polarizability: 27.953314 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -2.37
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 3