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

• ChemBase ID: 859782
• Molecular Formular: C13H19N3O3
• Molecular Mass: 265.30826
• Monoisotopic Mass: 265.14264148
• SMILES: n1c(noc1CCN1C(=O)CCCC1)C1COCC1
• Canonical SMILES: O=C1CCCCN1CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C13H19N3O3/c17-12-3-1-2-6-16(12)7-4-11-14-13(15-19-11)10-5-8-18-9-10/h10H,1-9H2
• InChIKey: CNWYZRVIXUOZFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5391023
• LogD (pH = 7.4): 0.5391024
• Log P: 0.5391024
• Molar Refractivity: 69.6308 cm^3
• Polarizability: 26.14566 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.2
• LOG S: -2.27
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 4