2-(oxolan-2-ylmethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase ID: 432360
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1c(=O)n(ncc1N1CCCCC1)CC1OCCC1
• Canonical SMILES: O=c1cc(cnn1CC1CCCO1)N1CCCCC1
• InChI: InChI=1S/C14H21N3O2/c18-14-9-12(16-6-2-1-3-7-16)10-15-17(14)11-13-5-4-8-19-13/h9-10,13H,1-8,11H2
• InChIKey: OVQBBSLTDXPIPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethyl)-5-(piperidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 2-(oxolan-2-ylmethyl)-5-(piperidin-1-yl)pyridazin-3-one
• Synonyms: 5-piperidin-1-yl-2-(tetrahydrofuran-2-ylmethyl)pyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.87128067
• LogD (pH = 7.4): 0.87128156
• Log P: 0.87128156
• Molar Refractivity: 74.9485 cm^3
• Polarizability: 27.86913 Å^3
• Polar Surface Area: 45.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.37
• LOG S: -1.44
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3