3-butyl-1-methyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one

• ChemBase ID: 584583
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H21N3O3/c1-3-4-5-12-15(21)17(2)8-9-18(12)14(20)11-6-7-13(19)16-10-11/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,16,19)
• InChIKey: UMTAMZMZVWUHMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-butyl-1-methyl-4-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 3-butyl-1-methyl-4-(6-oxo-1H-pyridine-3-carbonyl)piperazin-2-one
• Synonyms: 3-butyl-1-methyl-4-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.58694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.019613154
• LogD (pH = 7.4): 0.019367035
• Log P: 0.01961714
• Molar Refractivity: 79.6112 cm^3
• Polarizability: 30.078526 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.42
• LOG S: -2.28
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4