2-ethoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 446566
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)COCC)CC1)C
• Canonical SMILES: CCOCC(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O3/c1-3-22-11-14(20)16-9-12-4-6-19(7-5-12)13-8-15(21)18(2)17-10-13/h8,10,12H,3-7,9,11H2,1-2H3,(H,16,20)
• InChIKey: GQJZWMSSEWRFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-ethoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• Synonyms: 2-ethoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.150581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7243634
• LogD (pH = 7.4): -0.7243621
• Log P: -0.724362
• Molar Refractivity: 85.3974 cm^3
• Polarizability: 31.68163 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -2.1
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6