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

• ChemBase ID: 444365
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: n1c(noc1CN1C(CC=C)(CC=C)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O3/c1-3-9-21(10-4-2)11-5-6-12-24(21)14-19-22-20(23-27-19)16-7-8-17-18(13-16)26-15-25-17/h3-4,7-8,13H,1-2,5-6,9-12,14-15H2
• InChIKey: FBGHXQBNFIJKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4920555
• LogD (pH = 7.4): 3.2235093
• Log P: 4.6059155
• Molar Refractivity: 115.259 cm^3
• Polarizability: 40.58817 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.46
• LOG S: -2.83
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 7