2-methoxy-1-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 793023
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: n1c(noc1C1CN(C(=O)COC)CCC1)c1nnc(cc1)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H19N5O3/c1-10-5-6-12(18-17-10)14-16-15(23-19-14)11-4-3-7-20(8-11)13(21)9-22-2/h5-6,11H,3-4,7-9H2,1-2H3
• InChIKey: IMGKAGLYEMDVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{3-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• Synonyms: 3-{5-[1-(methoxyacetyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.830288
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.22904815
• LogD (pH = 7.4): 0.22906531
• Log P: 0.22906552
• Molar Refractivity: 94.7487 cm^3
• Polarizability: 31.685686 Å^3
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.58
• LOG S: -2.01
• Polar Surface Area: 94.24 Å^2
• Rotatable Bonds: 4