6-ethyl-4-(4-methanesulfonylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 378279
• Molecular Formular: C13H19N3O4S
• Molecular Mass: 313.37266
• Monoisotopic Mass: 313.1096271
• SMILES: S(=O)(=O)(N1CCN(C(=O)c2cc(=O)[nH]c(c2)CC)CC1)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H19N3O4S/c1-3-11-8-10(9-12(17)14-11)13(18)15-4-6-16(7-5-15)21(2,19)20/h8-9H,3-7H2,1-2H3,(H,14,17)
• InChIKey: LMVJQGJUZVEYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-(4-methanesulfonylpiperazine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-ethyl-4-(4-methanesulfonylpiperazine-1-carbonyl)-1H-pyridin-2-one
• Synonyms: 6-ethyl-4-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.93792
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6140293
• LogD (pH = 7.4): -1.6141384
• Log P: -1.6140269
• Molar Refractivity: 79.9255 cm^3
• Polarizability: 30.566252 Å^3
• Polar Surface Area: 86.79 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: -0.96
• LOG S: -1.98
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 2