(3R,4R)-1-(2,1,3-benzoxadiazole-5-carbonyl)-4-ethylpiperidine-3,4-diol

• ChemBase ID: 406767
• Molecular Formular: C14H17N3O4
• Molecular Mass: 291.30248
• Monoisotopic Mass: 291.12190604
• SMILES: N1(C(=O)c2cc3c(non3)cc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C14H17N3O4/c1-2-14(20)5-6-17(8-12(14)18)13(19)9-3-4-10-11(7-9)16-21-15-10/h3-4,7,12,18,20H,2,5-6,8H2,1H3/t12-,14-/m1/s1
• InChIKey: HRQBCSRLRNXMFM-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2,1,3-benzoxadiazole-5-carbonyl)-4-ethylpiperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-1-(2,1,3-benzoxadiazole-5-carbonyl)-4-ethylpiperidine-3,4-diol
• Synonyms: (3R*,4R*)-1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-4-ethylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.052124802
• LogD (pH = 7.4): 0.052124448
• Log P: 0.052124903
• Molar Refractivity: 74.9902 cm^3
• Polarizability: 29.259129 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.18
• LOG S: -2.48
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 2