(3R,4R)-4-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3,4-diol

• ChemBase ID: 420056
• Molecular Formular: C12H21N3O3
• Molecular Mass: 255.31344
• Monoisotopic Mass: 255.15829155
• SMILES: c1(nnc(o1)CC)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CCc1nnc(o1)CN1CC[C@]([C@@H](C1)O)(O)CC
• InChI: InChI=1S/C12H21N3O3/c1-3-10-13-14-11(18-10)8-15-6-5-12(17,4-2)9(16)7-15/h9,16-17H,3-8H2,1-2H3/t9-,12-/m1/s1
• InChIKey: LIAXNXJNRYQWCZ-BXKDBHETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.39311
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7469758
• LogD (pH = 7.4): -0.81979173
• Log P: -0.77628666
• Molar Refractivity: 67.9045 cm^3
• Polarizability: 25.869965 Å^3
• Polar Surface Area: 82.62 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: 0.36
• LOG S: -0.36
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 4