5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 738991
• Molecular Formular: C12H20N4O3
• Molecular Mass: 268.3122
• Monoisotopic Mass: 268.15354052
• SMILES: c1(nc(on1)CN1C[C@H]([C@](CC1)(O)C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C12H20N4O3/c1-8-6-16(5-4-12(8,2)18)7-9-14-10(15-19-9)11(17)13-3/h8,18H,4-7H2,1-3H3,(H,13,17)/t8-,12+/m1/s1
• InChIKey: HKGUXUHTKRNKCC-PELKAZGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[(3R*,4S*)-4-hydroxy-3,4-dimethylpiperidin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.632466
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4041871
• LogD (pH = 7.4): -0.4636385
• Log P: -0.4185381
• Molar Refractivity: 70.9587 cm^3
• Polarizability: 26.372866 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.36
• LOG S: -2.16
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 3