4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-(2-chlorophenyl)-5-methylpiperazin-2-one

• ChemBase ID: 864585
• Molecular Formular: C17H15Cl2N3O3
• Molecular Mass: 380.2253
• Monoisotopic Mass: 379.04904672
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(=O)[nH]c2)Cl)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1c[nH]c(=O)c(c1)Cl)c1ccccc1Cl
• InChI: InChI=1S/C17H15Cl2N3O3/c1-10-8-22(14-5-3-2-4-12(14)18)15(23)9-21(10)17(25)11-6-13(19)16(24)20-7-11/h2-7,10H,8-9H2,1H3,(H,20,24)
• InChIKey: ATCOMTVUYFQRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-1-(2-chlorophenyl)-5-methylpiperazin-2-one
• IUPAC Traditional name: 4-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-1-(2-chlorophenyl)-5-methylpiperazin-2-one
• Synonyms: 4-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-1-(2-chlorophenyl)-5-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Acid pKa: 9.242461
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3784868
• LogD (pH = 7.4): 1.3730706
• Log P: 1.378557
• Molar Refractivity: 95.1838 cm^3
• Polarizability: 36.096558 Å^3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• Polar Surface Area: 73.48 Å^2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.68
• LOG S: -2.55
• Rotatable Bonds: 2