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

• ChemBase ID: 585087
• Molecular Formular: C14H15F3N4O
• Molecular Mass: 312.2903096
• Monoisotopic Mass: 312.11979578
• SMILES: c1(nc(n[nH]1)c1cc(CN2CCOCC2)ccc1)C(F)(F)F
• Canonical SMILES: FC(c1[nH]nc(n1)c1cccc(c1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C14H15F3N4O/c15-14(16,17)13-18-12(19-20-13)11-3-1-2-10(8-11)9-21-4-6-22-7-5-21/h1-3,8H,4-7,9H2,(H,18,19,20)
• InChIKey: NKYVRUQOYZNCGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.1801796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.562419
• LogD (pH = 7.4): 2.250898
• Log P: 2.371321
• Molar Refractivity: 87.3987 cm^3
• Polarizability: 28.327185 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -1.9
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4