4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one

• ChemBase ID: 204742
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: c12c(c(cc(=O)o1)CN1CCN(Cc3ccccc3)CC1)ccc(c2C)O
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccccc2)c2c(o1)c(C)c(cc2)O
• InChI: InChI=1S/C22H24N2O3/c1-16-20(25)8-7-19-18(13-21(26)27-22(16)19)15-24-11-9-23(10-12-24)14-17-5-3-2-4-6-17/h2-8,13,25H,9-12,14-15H2,1H3
• InChIKey: HIBUSKNTBOQJQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-8-methyl-2H-chromen-2-one
• IUPAC Traditional name: 4-[(4-benzylpiperazin-1-yl)methyl]-7-hydroxy-8-methylchromen-2-one

Database IDs

• PubChem SID: 164260652
• PubChem CID: 5575207

CALCULATED PROPERTIES

• Acid pKa: 8.493771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6798721
• LogD (pH = 7.4): 2.3911223
• Log P: 2.6876261
• Molar Refractivity: 107.0169 cm^3
• Polarizability: 41.037094 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