4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one

• ChemBase ID: 207527
• Molecular Formular: C20H19FN2O4
• Molecular Mass: 370.3742632
• Monoisotopic Mass: 370.13288532
• SMILES: c12c(c(cc(=O)o2)CN2CCN(c3ccc(cc3)F)CC2)ccc(c1O)O
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2O)O
• InChI: InChI=1S/C20H19FN2O4/c21-14-1-3-15(4-2-14)23-9-7-22(8-10-23)12-13-11-18(25)27-20-16(13)5-6-17(24)19(20)26/h1-6,11,24,26H,7-10,12H2
• InChIKey: HPUMYCJKUANHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7,8-dihydroxychromen-2-one

Database IDs

• PubChem SID: 164263437
• PubChem CID: 5577273

CALCULATED PROPERTIES

• Acid pKa: 7.983348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2420754
• LogD (pH = 7.4): 3.25162
• Log P: 3.2208977
• Molar Refractivity: 100.0589 cm^3
• Polarizability: 37.345535 Å^3
• Polar Surface Area: 73.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds