(3R,4R)-4-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3,4-diol

• ChemBase ID: 707623
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccnc(c1)NC
• InChI: InChI=1S/C14H21N3O3/c1-3-14(20)5-7-17(9-11(14)18)13(19)10-4-6-16-12(8-10)15-2/h4,6,8,11,18,20H,3,5,7,9H2,1-2H3,(H,15,16)/t11-,14-/m1/s1
• InChIKey: HINUSQUTYXVZHC-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-[2-(methylamino)pyridine-4-carbonyl]piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[2-(methylamino)isonicotinoyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5366727
• LogD (pH = 7.4): -0.44957578
• Log P: -0.44833454
• Molar Refractivity: 77.2638 cm^3
• Polarizability: 28.688148 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.22
• LOG S: -2.36
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3