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

• ChemBase ID: 424800
• Molecular Formular: C18H25F3N2O2
• Molecular Mass: 358.3985096
• Monoisotopic Mass: 358.18681271
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCCC1CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c19-18(20,21)25-17-6-4-15(5-7-17)13-23-8-2-1-3-16(23)14-22-9-11-24-12-10-22/h4-7,16H,1-3,8-14H2
• InChIKey: HVRKDQWBDFMKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8550062
• LogD (pH = 7.4): 2.507938
• Log P: 4.056031
• Molar Refractivity: 86.5768 cm^3
• Polarizability: 34.59385 Å^3
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -3.46
• Polar Surface Area: 24.94 Å^2
• Rotatable Bonds: 6