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

• ChemBase ID: 204245
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1ccc(c2)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-18-5-3-17(4-6-18)24-11-9-23(10-12-24)15-16-13-22(25)28-21-14-19(27-2)7-8-20(16)21/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: HOPCHPBPFGYBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260155
• PubChem CID: 1768229

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4568684
• LogD (pH = 7.4): 2.7975094
• Log P: 2.933627
• Molar Refractivity: 108.8071 cm^3
• Polarizability: 41.470085 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds