4-(1H-imidazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 482458
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: C(=O)(c1[nH]cnc1)N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cnc[nH]1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)12-3-1-2-11(6-12)7-13-9-22(4-5-24-13)15(23)14-8-20-10-21-14/h1-3,6,8,10,13H,4-5,7,9H2,(H,20,21)
• InChIKey: GJFWADMYFMWYRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazole-5-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-(3H-imidazole-4-carbonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-(1H-imidazol-5-ylcarbonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.442417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6619141
• LogD (pH = 7.4): 1.7990447
• Log P: 1.8050188
• Molar Refractivity: 81.8481 cm^3
• Polarizability: 29.939331 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -4.63
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3