4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid

• ChemBase ID: 434555
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H19N3O4/c1-8-6-9(2)15-12(18)11(8)13(19)17-5-4-16(3)10(7-17)14(20)21/h6,10H,4-5,7H2,1-3H3,(H,15,18)(H,20,21)
• InChIKey: LBLGGSZGBBIYQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• IUPAC Traditional name: 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1-methylpiperazine-2-carboxylic acid
• Synonyms: 4-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-1-methylpiperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3221568
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4593272
• LogD (pH = 7.4): -3.626643
• Log P: -3.4573288
• Molar Refractivity: 77.7163 cm^3
• Polarizability: 29.10816 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.69
• LOG S: -4.13
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2