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

• ChemBase ID: 692738
• Molecular Formular: C18H25F3N2O
• Molecular Mass: 342.3991096
• Monoisotopic Mass: 342.19189809
• SMILES: C(c1cc(CN2C(CN3CCOCC3)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCCCC1CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)16-5-3-4-15(12-16)13-23-7-2-1-6-17(23)14-22-8-10-24-11-9-22/h3-5,12,17H,1-2,6-11,13-14H2
• InChIKey: ODFYQYWKILKNHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75511026
• LogD (pH = 7.4): 2.5560386
• Log P: 3.5027683
• Molar Refractivity: 89.4802 cm^3
• Polarizability: 33.849773 Å^3
• Polar Surface Area: 15.71 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: 2.73
• LOG S: -3.02
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5