1,4-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 544559
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: n1c(noc1C1(CCN(CC1)C)C)C1COCC1
• Canonical SMILES: CN1CCC(CC1)(C)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H21N3O2/c1-13(4-6-16(2)7-5-13)12-14-11(15-18-12)10-3-8-17-9-10/h10H,3-9H2,1-2H3
• InChIKey: CMJKQLLVAXQBSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 1,4-dimethyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 1,4-dimethyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1471767
• LogD (pH = 7.4): 0.6445146
• Log P: 1.5576917
• Molar Refractivity: 69.9622 cm^3
• Polarizability: 26.322042 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.68
• LOG S: -0.61
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 2