7-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-8-methyl-2H-chromen-2-one

• ChemBase ID: 206936
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c12c(c(cc(=O)o1)CN1CCN(c3ccc(cc3)OC)CC1)ccc(c2C)O
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C22H24N2O4/c1-15-20(25)8-7-19-16(13-21(26)28-22(15)19)14-23-9-11-24(12-10-23)17-3-5-18(27-2)6-4-17/h3-8,13,25H,9-12,14H2,1-2H3
• InChIKey: HBXQWBVMQHYSBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262846
• PubChem CID: 5576731

CALCULATED PROPERTIES

• Acid pKa: 8.225188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8062662
• LogD (pH = 7.4): 3.090673
• Log P: 3.0428145
• Molar Refractivity: 109.366 cm^3
• Polarizability: 41.32369 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds