4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-2H-chromen-2-one

• ChemBase ID: 204964
• Molecular Formular: C22H22N2O5
• Molecular Mass: 394.42048
• Monoisotopic Mass: 394.15287181
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(Cc2cc3c(OCO3)cc2)CC1
• Canonical SMILES: Oc1ccc2c(c1)c(CN1CCN(CC1)Cc1ccc3c(c1)OCO3)cc(=O)o2
• InChI: InChI=1S/C22H22N2O5/c25-17-2-4-19-18(11-17)16(10-22(26)29-19)13-24-7-5-23(6-8-24)12-15-1-3-20-21(9-15)28-14-27-20/h1-4,9-11,25H,5-8,12-14H2
• InChIKey: ITQQNPNTVSMNCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-6-hydroxychromen-2-one

Database IDs

• PubChem SID: 164260874
• PubChem CID: 1771488

CALCULATED PROPERTIES

• Acid pKa: 9.363372
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.51580286
• LogD (pH = 7.4): 2.1008358
• Log P: 2.4019904
• Molar Refractivity: 107.7426 cm^3
• Polarizability: 41.73681 Å^3
• Polar Surface Area: 71.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds