4-(2,3-dimethylquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 704104
• Molecular Formular: C21H19FN4O2
• Molecular Mass: 378.3995632
• Monoisotopic Mass: 378.14920409
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C21H19FN4O2/c1-12-13(2)25-18-11-15(5-8-17(18)24-12)21(28)26-10-9-23-20(27)19(26)14-3-6-16(22)7-4-14/h3-8,11,19H,9-10H2,1-2H3,(H,23,27)
• InChIKey: QXXRTLGRSXEBLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dimethylquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(2,3-dimethylquinoxaline-6-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-3-(4-fluorophenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.876244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6620593
• LogD (pH = 7.4): 1.662132
• Log P: 1.6621343
• Molar Refractivity: 100.914 cm^3
• Polarizability: 39.51045 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.48
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 2