1-[(2-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

• ChemBase ID: 760900
• Molecular Formular: C16H23F3N2
• Molecular Mass: 300.3624296
• Monoisotopic Mass: 300.18133341
• SMILES: C(C(CN1CCN(Cc2c(C)cccc2)CC1)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C16H23F3N2/c1-13-5-3-4-6-15(13)12-21-9-7-20(8-10-21)11-14(2)16(17,18)19/h3-6,14H,7-12H2,1-2H3
• InChIKey: XHZXJVXUBXCOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• Synonyms: 1-(2-methylbenzyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.885824
• LogD (pH = 7.4): 2.6733303
• Log P: 3.7252676
• Molar Refractivity: 80.2171 cm^3
• Polarizability: 30.112644 Å^3
• Polar Surface Area: 6.48 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: 2.91
• LOG S: -2.87
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5