5-{[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 615221
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: c1(nc(on1)CN1C[C@H]([C@](C2CC2)(CC1)O)C)C(=O)N
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C13H20N4O3/c1-8-6-17(5-4-13(8,19)9-2-3-9)7-10-15-12(11(14)18)16-20-10/h8-9,19H,2-7H2,1H3,(H2,14,18)/t8-,13+/m1/s1
• InChIKey: GGWZAKHNLFVOPP-OQPBUACISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.179948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3392928
• LogD (pH = 7.4): -0.30821246
• Log P: -0.25044966
• Molar Refractivity: 73.2554 cm^3
• Polarizability: 27.489128 Å^3
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.27
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 4