ethyl 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-1-carboxylate

• ChemBase ID: 331228
• Molecular Formular: C15H21N3O4
• Molecular Mass: 307.34494
• Monoisotopic Mass: 307.15320617
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C15H21N3O4/c1-4-22-15(21)18-7-5-17(6-8-18)14(20)12-10(2)9-11(3)16-13(12)19/h9H,4-8H2,1-3H3,(H,16,19)
• InChIKey: CJHALGUUFFIDMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)piperazine-1-carboxylate
• Synonyms: ethyl 4-[(4,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0339365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25993994
• LogD (pH = 7.4): -0.2600279
• Log P: -0.2599385
• Molar Refractivity: 82.5298 cm^3
• Polarizability: 30.807112 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.44
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3