2-(methoxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase ID: 346215
• Molecular Formular: C15H20F3NO
• Molecular Mass: 287.3206096
• Monoisotopic Mass: 287.14969893
• SMILES: C(c1c(CN2C(COC)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: COCC1CCCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H20F3NO/c1-20-11-13-7-4-5-9-19(13)10-12-6-2-3-8-14(12)15(16,17)18/h2-3,6,8,13H,4-5,7,9-11H2,1H3
• InChIKey: HJHSVVSVRROGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC Traditional name: 2-(methoxymethyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• Synonyms: 2-(methoxymethyl)-1-[2-(trifluoromethyl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1985943
• LogD (pH = 7.4): 2.961554
• Log P: 3.6556487
• Molar Refractivity: 73.4301 cm^3
• Polarizability: 27.553581 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.98
• LOG S: -2.83
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5