1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

• ChemBase ID: 410674
• Molecular Formular: C16H23F3N2O
• Molecular Mass: 316.3618296
• Monoisotopic Mass: 316.17624803
• SMILES: C(C(CN1CCN(CC1)CCOc1ccccc1)C)(F)(F)F
• Canonical SMILES: CC(C(F)(F)F)CN1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C16H23F3N2O/c1-14(16(17,18)19)13-21-9-7-20(8-10-21)11-12-22-15-5-3-2-4-6-15/h2-6,14H,7-13H2,1H3
• InChIKey: OFBYFPMSMNVVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• IUPAC Traditional name: 1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine
• Synonyms: 1-(2-phenoxyethyl)-4-(3,3,3-trifluoro-2-methylpropyl)piperazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.6746364
• LogD (pH = 7.4): 2.441776
• Log P: 3.0982633
• Molar Refractivity: 81.1155 cm^3
• Polarizability: 30.91141 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.74
• LOG S: -2.84
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0