1-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)piperidine

• ChemBase ID: 517547
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c(noc1c1ccc(CN2CCCCC2)cc1)C1COCC1
• Canonical SMILES: C1CCN(CC1)Cc1ccc(cc1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C18H23N3O2/c1-2-9-21(10-3-1)12-14-4-6-15(7-5-14)18-19-17(20-23-18)16-8-11-22-13-16/h4-7,16H,1-3,8-13H2
• InChIKey: WPQIPPYKDHEJKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)piperidine
• IUPAC Traditional name: 1-({4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]phenyl}methyl)piperidine
• Synonyms: 1-{4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]benzyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24747293
• LogD (pH = 7.4): 1.3282638
• Log P: 3.1142251
• Molar Refractivity: 101.0805 cm^3
• Polarizability: 34.806175 Å^3
• Polar Surface Area: 51.39 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: 2.27
• LOG S: -2.42
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4