(3R,4R)-4-ethyl-1-(quinoxalin-2-yl)piperidine-3,4-diol

• ChemBase ID: 685105
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C15H19N3O2/c1-2-15(20)7-8-18(10-13(15)19)14-9-16-11-5-3-4-6-12(11)17-14/h3-6,9,13,19-20H,2,7-8,10H2,1H3/t13-,15-/m1/s1
• InChIKey: VHJCDXONRGFPJR-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(quinoxalin-2-yl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(quinoxalin-2-yl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-quinoxalin-2-ylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.383279
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4316008
• LogD (pH = 7.4): 1.4324327
• Log P: 1.4324437
• Molar Refractivity: 76.1761 cm^3
• Polarizability: 30.588345 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -1.68
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 2