1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase ID: 747840
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(CC(=O)N2C(CCc3ncccc3)CCCC2)[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CC(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C18H22N4O3/c23-16-9-10-17(24)22(20-16)13-18(25)21-12-4-2-6-15(21)8-7-14-5-1-3-11-19-14/h1,3,5,9-11,15H,2,4,6-8,12-13H2,(H,20,23)
• InChIKey: LOEWTUGFODWOPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC Traditional name: 1-(2-oxo-2-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethyl)-2H-pyridazine-3,6-dione
• Synonyms: 1-{2-oxo-2-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl}-1,2-dihydropyridazine-3,6-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.366486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10483287
• LogD (pH = 7.4): 0.15113991
• Log P: 0.15218802
• Molar Refractivity: 92.4484 cm^3
• Polarizability: 35.33033 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.52
• LOG S: -0.84
• Polar Surface Area: 88.06 Å^2
• Rotatable Bonds: 5