1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-fluorophenoxymethyl)piperidine

• ChemBase ID: 340397
• Molecular Formular: C20H22F3NO2
• Molecular Mass: 365.3893896
• Monoisotopic Mass: 365.16026361
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(COc2c(F)cccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)COc1ccccc1F)F
• InChI: InChI=1S/C20H22F3NO2/c21-17-8-2-4-10-19(17)25-14-15-6-5-11-24(12-15)13-16-7-1-3-9-18(16)26-20(22)23/h1-4,7-10,15,20H,5-6,11-14H2
• InChIKey: BNIATXQAOOWUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-fluorophenoxymethyl)piperidine
• IUPAC Traditional name: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-fluorophenoxymethyl)piperidine
• Synonyms: 1-[2-(difluoromethoxy)benzyl]-3-[(2-fluorophenoxy)methyl]piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 4.38
• LOG S: -4.6
• Polar Surface Area: 21.7 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8165772
• LogD (pH = 7.4): 4.5167365
• Log P: 4.9808
• Molar Refractivity: 93.9926 cm^3
• Polarizability: 35.91153 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 7