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

• ChemBase ID: 573946
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c(noc1CN1CCC(CC1)c1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-2-4-14(5-3-1)15-6-9-21(10-7-15)12-17-19-18(20-23-17)16-8-11-22-13-16/h1-5,15-16H,6-13H2
• InChIKey: DFQZVFBQWYGRGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9676392
• LogD (pH = 7.4): 2.4726079
• Log P: 2.6943464
• Molar Refractivity: 89.9495 cm^3
• Polarizability: 34.04998 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: 1.87
• LOG S: -2.08
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4