8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one

• ChemBase ID: 206320
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(c2c(oc(=O)c1)cc1c(c2)OCO1)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc1OCOc1c2
• InChI: InChI=1S/C22H22N2O5/c1-26-17-4-2-16(3-5-17)24-8-6-23(7-9-24)13-15-10-22(25)29-19-12-21-20(11-18(15)19)27-14-28-21/h2-5,10-12H,6-9,13-14H2,1H3
• InChIKey: QIEBXEBUDACELR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one
• IUPAC Traditional name: 8-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H-[1,3]dioxolo[4,5-g]chromen-6-one

Database IDs

• PubChem SID: 164262230
• PubChem CID: 1807440

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5259385
• LogD (pH = 7.4): 2.6416981
• Log P: 2.7145317
• Molar Refractivity: 108.1108 cm^3
• Polarizability: 41.429585 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds