4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-methoxy-2H-chromen-2-one

• ChemBase ID: 206246
• Molecular Formular: C21H21FN2O3
• Molecular Mass: 368.4014432
• Monoisotopic Mass: 368.15362076
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O3/c1-26-18-6-7-19-15(12-21(25)27-20(19)13-18)14-23-8-10-24(11-9-23)17-4-2-16(22)3-5-17/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: HODWMTANQSDDBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164262156
• PubChem CID: 1807237

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8243307
• LogD (pH = 7.4): 3.1156807
• Log P: 3.234
• Molar Refractivity: 102.5603 cm^3
• Polarizability: 38.616398 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