4-(4-benzylpiperazin-1-yl)-3-fluorophenol

• ChemBase ID: 38334
• Molecular Formular: C17H19FN2O
• Molecular Mass: 286.3439632
• Monoisotopic Mass: 286.14814146
• SMILES: c1(cc(c(cc1)N1CCN(CC1)Cc1ccccc1)F)O
• Canonical SMILES: Oc1ccc(c(c1)F)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19FN2O/c18-16-12-15(21)6-7-17(16)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12,21H,8-11,13H2
• InChIKey: PIPUVIVUPYSYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-benzylpiperazin-1-yl)-3-fluorophenol
• IUPAC Traditional name: 4-(4-benzylpiperazin-1-yl)-3-fluorophenol
• Synonyms: 4-(4-Benzyl-1-piperazino)-3-fluorophenol

Database IDs

• MDL Number: MFCD11974214
• PubChem SID: 161001641
• PubChem CID: 46737217

CALCULATED PROPERTIES

• Acid pKa: 9.3897705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5132643
• LogD (pH = 7.4): 3.1407173
• Log P: 3.3580625
• Molar Refractivity: 83.3466 cm^3
• Polarizability: 31.31755 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false