1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-2-one

• ChemBase ID: 749303
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: c1(nc(on1)CCN1C(=O)CCCC1)c1nnccc1
• Canonical SMILES: O=C1CCCCN1CCc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H15N5O2/c19-12-5-1-2-8-18(12)9-6-11-15-13(17-20-11)10-4-3-7-14-16-10/h3-4,7H,1-2,5-6,8-9H2
• InChIKey: VOHUTBQBTOUNAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-2-one
• IUPAC Traditional name: 1-{2-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-2-one
• Synonyms: 1-{2-[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-piperidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37021407
• LogD (pH = 7.4): 0.37021586
• Log P: 0.3702159
• Molar Refractivity: 83.7562 cm^3
• Polarizability: 27.369204 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.49
• LOG S: -1.61
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 4