5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 776769
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c1(nc(on1)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)C(=O)N
• Canonical SMILES: NC(=O)c1noc(n1)CN1CCCC(C1)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H22N4O4/c1-18(8-12-3-4-13-14(7-12)25-11-24-13)5-2-6-22(10-18)9-15-20-17(16(19)23)21-26-15/h3-4,7H,2,5-6,8-11H2,1H3,(H2,19,23)
• InChIKey: JEVRLONSKGRXNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[3-(2H-1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9627397
• LogD (pH = 7.4): 2.1535969
• Log P: 2.242913
• Molar Refractivity: 94.7577 cm^3
• Polarizability: 35.867287 Å^3
• Polar Surface Area: 103.71 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: 2.5
• LOG S: -3.96
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 5