4-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 405318
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: FC(C1OCCN(C1)Cc1nccn1Cc1ccccc1)(F)F
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)14-11-21(8-9-23-14)12-15-20-6-7-22(15)10-13-4-2-1-3-5-13/h1-7,14H,8-12H2
• InChIKey: IUCOAFUUWIOCIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[(1-benzylimidazol-2-yl)methyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(1-benzyl-1H-imidazol-2-yl)methyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0874412
• LogD (pH = 7.4): 2.5979457
• Log P: 2.613851
• Molar Refractivity: 80.5866 cm^3
• Polarizability: 30.271631 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -2.9
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5