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

• ChemBase ID: 777842
• Molecular Formular: C17H20F3N3O
• Molecular Mass: 339.3554096
• Monoisotopic Mass: 339.15584694
• SMILES: c1(cn(nc1)C)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3O/c1-22-10-14(9-21-22)11-23-5-6-24-16(12-23)8-13-3-2-4-15(7-13)17(18,19)20/h2-4,7,9-10,16H,5-6,8,11-12H2,1H3
• InChIKey: CCQPWTDODWTUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.97
• LOG S: -3.83
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.9021792
• LogD (pH = 7.4): 3.0045373
• Log P: 3.074752
• Molar Refractivity: 97.5901 cm^3
• Polarizability: 31.996489 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3