1-(2-chlorophenyl)-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-2-one

• ChemBase ID: 826563
• Molecular Formular: C19H20ClN3O3
• Molecular Mass: 373.8334
• Monoisotopic Mass: 373.1193192
• SMILES: c1(C(=O)N2CC(=O)N(c3c(Cl)cccc3)CC2)c(=O)[nH]c(cc1)C(C)C
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)C(=O)c1ccc([nH]c1=O)C(C)C
• InChI: InChI=1S/C19H20ClN3O3/c1-12(2)15-8-7-13(18(25)21-15)19(26)22-9-10-23(17(24)11-22)16-6-4-3-5-14(16)20/h3-8,12H,9-11H2,1-2H3,(H,21,25)
• InChIKey: ZPYBABNDDZNTQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-4-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]piperazin-2-one
• IUPAC Traditional name: 1-(2-chlorophenyl)-4-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• Synonyms: 1-(2-chlorophenyl)-4-[(6-isopropyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.5429509
• LogD (pH = 7.4): 1.5427577
• Log P: 1.5429535
• Molar Refractivity: 100.8635 cm^3
• Polarizability: 37.861347 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.693434
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.43
• LOG S: -3.15
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1