2-chloro-3-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoxaline

• ChemBase ID: 81755
• Molecular Formular: C19H16Cl2N4O
• Molecular Mass: 387.26254
• Monoisotopic Mass: 386.07011651
• SMILES: n1c(c(nc2ccccc12)Cl)N1CCN(C(=O)c2ccc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCN(CC1)c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C19H16Cl2N4O/c20-14-7-5-13(6-8-14)19(26)25-11-9-24(10-12-25)18-17(21)22-15-3-1-2-4-16(15)23-18/h1-8H,9-12H2
• InChIKey: CUWOBJUBHTTXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoxaline
• IUPAC Traditional name: 2-chloro-3-[4-(4-chlorobenzoyl)piperazin-1-yl]quinoxaline
• Synonyms: (4-chlorophenyl)[4-(3-chloroquinoxalin-2-yl)piperazino]methanone

Database IDs

• MDL Number: MFCD01935254
• PubChem SID: 162068874
• PubChem CID: 2777720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3579354
• LogD (pH = 7.4): 4.358033
• Log P: 4.3580346
• Molar Refractivity: 103.8552 cm^3
• Polarizability: 40.071945 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true