2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]benzonitrile

• ChemBase ID: 668333
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: N1(C(=O)c2c(C#N)cccc2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1ccccc1C#N
• InChI: InChI=1S/C15H18N2O3/c1-2-15(20)7-8-17(10-13(15)18)14(19)12-6-4-3-5-11(12)9-16/h3-6,13,18,20H,2,7-8,10H2,1H3/t13-,15-/m1/s1
• InChIKey: ITPJCICHYGXWHP-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]benzonitrile
• IUPAC Traditional name: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidine-1-carbonyl]benzonitrile
• Synonyms: 2-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3815365
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.55819833
• LogD (pH = 7.4): 0.558198
• Log P: 0.5581984
• Molar Refractivity: 74.635 cm^3
• Polarizability: 28.417564 Å^3
• Polar Surface Area: 84.56 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: -0.44
• LOG S: -2.4
• Polar Surface Area: 84.56 Å^2
• Rotatable Bonds: 2