4-[(4-benzylpiperazin-1-yl)methyl]-7-methoxy-2H-chromen-2-one dihydrochloride

• ChemBase ID: 205728
• Molecular Formular: C22H26Cl2N2O3
• Molecular Mass: 437.35944
• Monoisotopic Mass: 436.13204806
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(Cc2ccccc2)CC1.Cl.Cl
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C22H24N2O3.2ClH/c1-26-19-7-8-20-18(13-22(25)27-21(20)14-19)16-24-11-9-23(10-12-24)15-17-5-3-2-4-6-17;;/h2-8,13-14H,9-12,15-16H2,1H3;2*1H
• InChIKey: KUIJARYYJJXOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-benzylpiperazin-1-yl)methyl]-7-methoxy-2H-chromen-2-one dihydrochloride
• IUPAC Traditional name: 4-[(4-benzylpiperazin-1-yl)methyl]-7-methoxychromen-2-one dihydrochloride

Database IDs

• PubChem SID: 164261638
• PubChem CID: 24281284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.30323818
• LogD (pH = 7.4): 2.0773978
• Log P: 2.9246511
• Molar Refractivity: 106.458 cm^3
• Polarizability: 41.185963 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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