3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine

• ChemBase ID: 702029
• Molecular Formular: C17H25F2NO
• Molecular Mass: 297.3833064
• Monoisotopic Mass: 297.19042087
• SMILES: c1(CCC2CN(CCC2)CCOCC)c(F)cccc1F
• Canonical SMILES: CCOCCN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C17H25F2NO/c1-2-21-12-11-20-10-4-5-14(13-20)8-9-15-16(18)6-3-7-17(15)19/h3,6-7,14H,2,4-5,8-13H2,1H3
• InChIKey: CFFDOZTYNJDKAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-(2-ethoxyethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7279106
• LogD (pH = 7.4): 2.2070405
• Log P: 4.023686
• Molar Refractivity: 82.1236 cm^3
• Polarizability: 31.321844 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.21
• LOG S: -3.96
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7