6-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H-chromen-2-one

• ChemBase ID: 207537
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(c2c(oc(=O)c1)ccc(c2)O)CN1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)Cc1cc(=O)oc2c1cc(O)cc2
• InChI: InChI=1S/C21H22N2O4/c1-26-18-5-2-16(3-6-18)23-10-8-22(9-11-23)14-15-12-21(25)27-20-7-4-17(24)13-19(15)20/h2-7,12-13,24H,8-11,14H2,1H3
• InChIKey: ATOLKIIXQAADOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-2H-chromen-2-one
• IUPAC Traditional name: 6-hydroxy-4-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}chromen-2-one

Database IDs

• PubChem SID: 164263447
• PubChem CID: 1780034

CALCULATED PROPERTIES

• Acid pKa: 9.359969
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4585122
• LogD (pH = 7.4): 2.6833255
• Log P: 2.7877328
• Molar Refractivity: 104.3248 cm^3
• Polarizability: 39.557777 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds