(3R,4R)-4-ethyl-1-(2-methoxypyridine-3-carbonyl)piperidine-3,4-diol

• ChemBase ID: 719541
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(nccc1)OC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccnc1OC
• InChI: InChI=1S/C14H20N2O4/c1-3-14(19)6-8-16(9-11(14)17)13(18)10-5-4-7-15-12(10)20-2/h4-5,7,11,17,19H,3,6,8-9H2,1-2H3/t11-,14-/m1/s1
• InChIKey: AIMJDSLMZCDDNT-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(2-methoxypyridine-3-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(2-methoxypyridine-3-carbonyl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[(2-methoxypyridin-3-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.07884771
• LogD (pH = 7.4): -0.0787852
• Log P: -0.078783944
• Molar Refractivity: 73.5332 cm^3
• Polarizability: 28.250078 Å^3
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.14
• LOG S: -2.67
• Polar Surface Area: 82.89 Å^2
• Rotatable Bonds: 3