2-{4-[(2,5-difluorophenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 438886
• Molecular Formular: C16H24F2N2O
• Molecular Mass: 298.3713664
• Monoisotopic Mass: 298.18566984
• SMILES: N1(C(CN(Cc2c(ccc(c2)F)F)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(F)ccc1F
• InChI: InChI=1S/C16H24F2N2O/c1-12(2)20-7-6-19(11-15(20)5-8-21)10-13-9-14(17)3-4-16(13)18/h3-4,9,12,15,21H,5-8,10-11H2,1-2H3
• InChIKey: JRXOOVCXQUSQDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,5-difluorophenyl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2,5-difluorophenyl)methyl]-1-isopropylpiperazin-2-yl}ethanol
• Synonyms: 2-[4-(2,5-difluorobenzyl)-1-isopropyl-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66425526
• LogD (pH = 7.4): 1.0780772
• Log P: 2.2501738
• Molar Refractivity: 81.0789 cm^3
• Polarizability: 31.01409 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -1.15
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4