2-[1-(2-phenylethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 839050
• Molecular Formular: C21H25F3N2O
• Molecular Mass: 378.4312096
• Monoisotopic Mass: 378.19189809
• SMILES: c1(c(c(ccc1F)F)F)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c(F)ccc(c1F)F
• InChI: InChI=1S/C21H25F3N2O/c22-19-6-7-20(23)21(24)18(19)15-25-11-12-26(17(14-25)9-13-27)10-8-16-4-2-1-3-5-16/h1-7,17,27H,8-15H2
• InChIKey: IMDNMZHUUQBJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-4-[(2,3,6-trifluorophenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2-phenylethyl)-4-(2,3,6-trifluorobenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0022147
• LogD (pH = 7.4): 2.7763445
• Log P: 3.632627
• Molar Refractivity: 101.4955 cm^3
• Polarizability: 38.35935 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -2.83
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7