1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(1,2,4-oxadiazol-3-yl)piperidine

• ChemBase ID: 422027
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n1c(noc1)C1CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C18H23N3O3/c1-13(8-14-2-3-16-17(9-14)23-12-22-16)10-21-6-4-15(5-7-21)18-19-11-24-20-18/h2-3,9,11,13,15H,4-8,10,12H2,1H3
• InChIKey: GRJMPUJJJKEBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.11892854
• LogD (pH = 7.4): 1.5067271
• Log P: 3.1883378
• Molar Refractivity: 91.2319 cm^3
• Polarizability: 34.72603 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.83
• LOG S: -3.01
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 5