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

• ChemBase ID: 206093
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(CN1CCN(CC1)Cc1ccccc1)cc(=O)o2
• InChI: InChI=1S/C21H22N2O3/c24-18-6-7-20-19(13-18)17(12-21(25)26-20)15-23-10-8-22(9-11-23)14-16-4-2-1-3-5-16/h1-7,12-13,24H,8-11,14-15H2
• InChIKey: MOFDKLUZENTMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262003
• PubChem CID: 1806758

CALCULATED PROPERTIES

• Acid pKa: 9.384885
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18434651
• LogD (pH = 7.4): 1.9533536
• Log P: 2.5654612
• Molar Refractivity: 101.9757 cm^3
• Polarizability: 39.269398 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds