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

• ChemBase ID: 549055
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: n1c(noc1CN1C(CCc2ccccc2)CCCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: C1CCN(C(C1)CCc1ccccc1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O3/c1-2-6-17(7-3-1)9-11-19-8-4-5-13-26(19)15-22-24-23(25-29-22)18-10-12-20-21(14-18)28-16-27-20/h1-3,6-7,10,12,14,19H,4-5,8-9,11,13,15-16H2
• InChIKey: GGOQPMFMSZHGAE-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-phenylethyl)piperidine
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-phenylethyl)piperidine
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-2-(2-phenylethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.467277
• LogD (pH = 7.4): 4.2587857
• Log P: 5.210844
• Molar Refractivity: 121.5026 cm^3
• Polarizability: 43.223335 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.74
• LOG S: -3.4
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 6