2-chloro-3-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]quinoxaline

• ChemBase ID: 81769
• Molecular Formular: C19H15Cl3N4O
• Molecular Mass: 421.7076
• Monoisotopic Mass: 420.03114416
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCN(C(=O)c2cc(cc(c2)Cl)Cl)CC1
• Canonical SMILES: Clc1cc(Cl)cc(c1)C(=O)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C19H15Cl3N4O/c20-13-9-12(10-14(21)11-13)19(27)26-7-5-25(6-8-26)18-17(22)23-15-3-1-2-4-16(15)24-18/h1-4,9-11H,5-8H2
• InChIKey: ADSAAECBBUKFES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]quinoxaline
• IUPAC Traditional name: 2-chloro-3-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]quinoxaline
• Synonyms: [4-(3-chloroquinoxalin-2-yl)piperazino](3,5-dichlorophenyl)methanone

Database IDs

• MDL Number: MFCD01935320
• PubChem SID: 162068888
• PubChem CID: 2777739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.96198
• LogD (pH = 7.4): 4.962078
• Log P: 4.9620795
• Molar Refractivity: 108.66 cm^3
• Polarizability: 41.970654 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true