4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7-methoxy-2H-chromen-2-one

• ChemBase ID: 204184
• Molecular Formular: C23H24N2O5
• Molecular Mass: 408.44706
• Monoisotopic Mass: 408.16852188
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H24N2O5/c1-27-18-3-4-19-17(11-23(26)30-21(19)12-18)14-25-8-6-24(7-9-25)13-16-2-5-20-22(10-16)29-15-28-20/h2-5,10-12H,6-9,13-15H2,1H3
• InChIKey: XUCXUMQYSBTQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164260094
• PubChem CID: 1768050

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.60650945
• LogD (pH = 7.4): 2.2221308
• Log P: 2.5478845
• Molar Refractivity: 112.2249 cm^3
• Polarizability: 43.646824 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds