3-benzyl-4-{[2-(piperazin-1-yl)ethyl]amino}-2H-chromen-2-one

• ChemBase ID: 122952
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(c2c(oc1=O)cccc2)NCCN1CCNCC1)Cc1ccccc1
• Canonical SMILES: O=c1oc2ccccc2c(c1Cc1ccccc1)NCCN1CCNCC1
• InChI: InChI=1S/C22H25N3O2/c26-22-19(16-17-6-2-1-3-7-17)21(18-8-4-5-9-20(18)27-22)24-12-15-25-13-10-23-11-14-25/h1-9,23-24H,10-16H2
• InChIKey: IGQOAACFNBMFKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-{[2-(piperazin-1-yl)ethyl]amino}-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-4-{[2-(piperazin-1-yl)ethyl]amino}chromen-2-one
• Synonyms: 3-benzyl-4-((2-(piperazin-1-yl)ethyl)amino)-2H-chromen-2-one

Database IDs

• PubChem SID: 162217305
• PubChem CID: 24824964

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8485947
• LogD (pH = 7.4): 0.46827894
• Log P: 2.2818515
• Molar Refractivity: 107.7006 cm^3
• Polarizability: 41.654434 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true