1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine

• ChemBase ID: 570901
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1c(noc1CN1CC(COC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COCC1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N3O4/c1-21-10-12-3-2-6-20(8-12)9-16-18-17(19-24-16)13-4-5-14-15(7-13)23-11-22-14/h4-5,7,12H,2-3,6,8-11H2,1H3
• InChIKey: GNFZFPPAYBBTSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(methoxymethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.09670683
• LogD (pH = 7.4): 1.819024
• Log P: 2.3222733
• Molar Refractivity: 98.9165 cm^3
• Polarizability: 34.42331 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.38
• LOG S: -1.2
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4