4-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase ID: 338075
• Molecular Formular: C18H17ClFN3O3
• Molecular Mass: 377.7972832
• Monoisotopic Mass: 377.09424732
• SMILES: c1(C(=O)N2C(C(=O)NCC2)c2ccc(cc2)F)c(c(c([nH]c1=O)C)Cl)C
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1c(=O)[nH]c(c(c1C)Cl)C
• InChI: InChI=1S/C18H17ClFN3O3/c1-9-13(16(24)22-10(2)14(9)19)18(26)23-8-7-21-17(25)15(23)11-3-5-12(20)6-4-11/h3-6,15H,7-8H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: SXQYUGIAXKKMLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC Traditional name: 4-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• Synonyms: 4-[(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.671284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.000842
• LogD (pH = 7.4): 0.998814
• Log P: 1.0008681
• Molar Refractivity: 95.9613 cm^3
• Polarizability: 35.734856 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.33
• LOG S: -2.98
• Polar Surface Area: 82.27 Å^2
• Rotatable Bonds: 2