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

• ChemBase ID: 519393
• Molecular Formular: C17H16ClN3O4
• Molecular Mass: 361.77964
• Monoisotopic Mass: 361.08293369
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H16ClN3O4/c1-25-13-4-2-3-12(8-13)21-6-5-20(10-15(21)22)17(24)11-7-14(18)16(23)19-9-11/h2-4,7-9H,5-6,10H2,1H3,(H,19,23)
• InChIKey: FLCQNXGEJXDAHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.200266
• Molar Refractivity: 92.4234 cm^3
• Polarizability: 34.876324 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.242533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.200196
• LogD (pH = 7.4): 0.19478057

供应商提供(Chembridge)

• Log P: -0.45
• LOG S: -2.76
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1