2-(4-benzoylpiperazin-1-yl)-3-chloroquinoxaline

• ChemBase ID: 81770
• Molecular Formular: C19H17ClN4O
• Molecular Mass: 352.81748
• Monoisotopic Mass: 352.10908886
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCN(C(=O)c2ccccc2)CC1
• Canonical SMILES: O=C(c1ccccc1)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C19H17ClN4O/c20-17-18(22-16-9-5-4-8-15(16)21-17)23-10-12-24(13-11-23)19(25)14-6-2-1-3-7-14/h1-9H,10-13H2
• InChIKey: IITBRWZFUVMMOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzoylpiperazin-1-yl)-3-chloroquinoxaline
• IUPAC Traditional name: 2-(4-benzoylpiperazin-1-yl)-3-chloroquinoxaline
• Synonyms: [4-(3-chloroquinoxalin-2-yl)piperazino](phenyl)methanone

Database IDs

• MDL Number: MFCD01935321
• PubChem SID: 162068889
• PubChem CID: 2777740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7538905
• LogD (pH = 7.4): 3.7539887
• Log P: 3.75399
• Molar Refractivity: 99.0504 cm^3
• Polarizability: 38.196014 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true