methyl[2-(1-methylpiperidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase ID: 744311
• Molecular Formular: C17H25F3N2
• Molecular Mass: 314.3890096
• Monoisotopic Mass: 314.19698347
• SMILES: C(c1c(CN(CCC2CCN(CC2)C)C)cccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)CCC1CCN(CC1)C
• InChI: InChI=1S/C17H25F3N2/c1-21-10-7-14(8-11-21)9-12-22(2)13-15-5-3-4-6-16(15)17(18,19)20/h3-6,14H,7-13H2,1-2H3
• InChIKey: WFNIXIHZHNUHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(1-methylpiperidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC Traditional name: methyl[2-(1-methylpiperidin-4-yl)ethyl]{[2-(trifluoromethyl)phenyl]methyl}amine
• Synonyms: N-methyl-2-(1-methyl-4-piperidinyl)-N-[2-(trifluoromethyl)benzyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.7584543
• LogD (pH = 7.4): 0.22655022
• Log P: 3.646513
• Molar Refractivity: 85.5215 cm^3
• Polarizability: 32.000584 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.07
• LOG S: -3.96
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6