1-(2-methoxyethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase ID: 532924
• Molecular Formular: C17H24F3NO
• Molecular Mass: 315.3737696
• Monoisotopic Mass: 315.18099905
• SMILES: C(c1cc(CCC2CN(CCC2)CCOC)ccc1)(F)(F)F
• Canonical SMILES: COCCN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3NO/c1-22-11-10-21-9-3-5-15(13-21)8-7-14-4-2-6-16(12-14)17(18,19)20/h2,4,6,12,15H,3,5,7-11,13H2,1H3
• InChIKey: LSUFFMJSAIZOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• Synonyms: 1-(2-methoxyethyl)-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87787926
• LogD (pH = 7.4): 2.1740825
• Log P: 4.2593226
• Molar Refractivity: 82.9159 cm^3
• Polarizability: 31.13473 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: 4.11
• LOG S: -4.0
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7