4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one dihydrochloride

• ChemBase ID: 205508
• Molecular Formular: C22H24Cl2N2O6
• Molecular Mass: 483.34176
• Monoisotopic Mass: 482.10114186
• SMILES: c12c(c(cc(=O)o2)CN2CCN(Cc3cc4c(OCO4)cc3)CC2)ccc(c1O)O.Cl.Cl
• Canonical SMILES: O=c1cc(CN2CCN(CC2)Cc2ccc3c(c2)OCO3)c2c(o1)c(O)c(cc2)O.Cl.Cl
• InChI: InChI=1S/C22H22N2O6.2ClH/c25-17-3-2-16-15(10-20(26)30-22(16)21(17)27)12-24-7-5-23(6-8-24)11-14-1-4-18-19(9-14)29-13-28-18;;/h1-4,9-10,25,27H,5-8,11-13H2;2*1H
• InChIKey: VSDJQVKDMUFOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7,8-dihydroxy-2H-chromen-2-one dihydrochloride
• IUPAC Traditional name: 4-{[4-(2H-1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-7,8-dihydroxychromen-2-one dihydrochloride

Database IDs

• PubChem SID: 164261418
• PubChem CID: 24281311

CALCULATED PROPERTIES

• Acid pKa: 8.064317
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.8711642
• LogD (pH = 7.4): 2.3510513
• Log P: 2.335498
• Molar Refractivity: 109.7235 cm^3
• Polarizability: 42.36521 Å^3
• Polar Surface Area: 91.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Derivatives & analogs of Natural Compounds