5-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 418967
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: c1(nc(on1)CN1CC(CO)(CCC1)CC)C(=O)N
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C12H20N4O3/c1-2-12(8-17)4-3-5-16(7-12)6-9-14-11(10(13)18)15-19-9/h17H,2-8H2,1H3,(H2,13,18)
• InChIKey: QIOXFAORLKIAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.182841
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8308273
• LogD (pH = 7.4): 0.09474481
• Log P: 0.13802828
• Molar Refractivity: 70.6705 cm^3
• Polarizability: 26.372902 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -2.45
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 5