1-(4-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 318630
• Molecular Formular: C19H21FN2O2
• Molecular Mass: 328.3806432
• Monoisotopic Mass: 328.15870614
• SMILES: N1(C(=O)C)CCN(Cc2cc(c3ccc(cc3)F)ccc2O)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1ccc(cc1)F
• InChI: InChI=1S/C19H21FN2O2/c1-14(23)22-10-8-21(9-11-22)13-17-12-16(4-7-19(17)24)15-2-5-18(20)6-3-15/h2-7,12,24H,8-11,13H2,1H3
• InChIKey: COCMXCCWDGWCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[5-(4-fluorophenyl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethanone
• Synonyms: 3-[(4-acetyl-1-piperazinyl)methyl]-4'-fluoro-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.735008
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33761516
• LogD (pH = 7.4): 1.9848577
• Log P: 2.1909204
• Molar Refractivity: 92.2555 cm^3
• Polarizability: 36.413246 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.89
• LOG S: -2.43
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3