4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase ID: 450303
• Molecular Formular: C16H18F3N3O2
• Molecular Mass: 341.3282296
• Monoisotopic Mass: 341.13511149
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1CC(C(F)(F)F)OCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOC(C1)C(F)(F)F)n1cccn1
• InChI: InChI=1S/C16H18F3N3O2/c1-23-13-3-4-14(22-6-2-5-20-22)12(9-13)10-21-7-8-24-15(11-21)16(17,18)19/h2-6,9,15H,7-8,10-11H2,1H3
• InChIKey: HGBXGYLXMIYBFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 31.70116 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.149958
• LogD (pH = 7.4): 2.6278958
• Log P: 2.6391528
• Molar Refractivity: 83.6204 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.1
• LOG S: -2.47