6-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one

• ChemBase ID: 205481
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(CN1CCN(CC1)c1ccccc1)cc(=O)o2
• InChI: InChI=1S/C20H20N2O3/c23-17-6-7-19-18(13-17)15(12-20(24)25-19)14-21-8-10-22(11-9-21)16-4-2-1-3-5-16/h1-7,12-13,23H,8-11,14H2
• InChIKey: AZPIPVBCZMKPIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-[(4-phenylpiperazin-1-yl)methyl]chromen-2-one

Database IDs

• PubChem SID: 164261391
• PubChem CID: 1773424

CALCULATED PROPERTIES

• Log P: 2.945404
• Molar Refractivity: 97.8616 cm^3
• Polarizability: 37.040195 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.360208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5525851
• LogD (pH = 7.4): 2.8263984

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds