2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethan-1-ol

• ChemBase ID: 711983
• Molecular Formular: C15H23FN2O2
• Molecular Mass: 282.3537232
• Monoisotopic Mass: 282.17435621
• SMILES: N1(C(CN(CC1)CCO)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCO)CCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C15H23FN2O2/c16-14-3-1-13(2-4-14)11-18-7-6-17(8-10-20)12-15(18)5-9-19/h1-4,15,19-20H,5-12H2
• InChIKey: WSMBXLXLBSGIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethanol
• Synonyms: 2,2'-[4-(4-fluorobenzyl)-1,3-piperazinediyl]diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.426007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.869037
• LogD (pH = 7.4): -0.09995437
• Log P: 0.6439869
• Molar Refractivity: 77.9874 cm^3
• Polarizability: 30.123785 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -0.12
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6