4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7-methoxy-2H-chromen-2-one

• ChemBase ID: 204259
• Molecular Formular: C21H21ClN2O3
• Molecular Mass: 384.85604
• Monoisotopic Mass: 384.12407022
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC)CN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2CN1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C21H21ClN2O3/c1-26-18-5-6-19-15(11-21(25)27-20(19)13-18)14-23-7-9-24(10-8-23)17-4-2-3-16(22)12-17/h2-6,11-13H,7-10,14H2,1H3
• InChIKey: JVOKCGHVQSXQFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}-7-methoxychromen-2-one

Database IDs

• PubChem SID: 164260169
• PubChem CID: 1768266

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2607026
• LogD (pH = 7.4): 3.5706403
• Log P: 3.6953428
• Molar Refractivity: 107.1487 cm^3
• Polarizability: 40.82039 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