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

• ChemBase ID: 206794
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H22N2O3/c1-25-18-7-8-19-16(13-21(24)26-20(19)14-18)15-22-9-11-23(12-10-22)17-5-3-2-4-6-17/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: CTZNUWBLAZAELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262704
• PubChem CID: 1777218

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5479778
• LogD (pH = 7.4): 2.935403
• Log P: 3.091298
• Molar Refractivity: 102.3439 cm^3
• Polarizability: 38.955124 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds