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

• ChemBase ID: 679774
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(onc1CNC(=O)C1CCN(CC1)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(C)C)NCc1noc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H24N4O4/c1-12(2)23-7-5-13(6-8-23)18(24)20-10-17-21-19(27-22-17)14-3-4-15-16(9-14)26-11-25-15/h3-4,9,12-13H,5-8,10-11H2,1-2H3,(H,20,24)
• InChIKey: YWNLJHNWCBNBKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.815119
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2780088
• LogD (pH = 7.4): 0.13419202
• Log P: 2.1963954
• Molar Refractivity: 109.8642 cm^3
• Polarizability: 38.63093 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.95
• LOG S: -2.73
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 5