ethyl 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxylate

• ChemBase ID: 329300
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N1(c2ncc(C(=O)OCC)cc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C16H24N2O3/c1-4-13-11-18(9-8-16(13,3)20)14-7-6-12(10-17-14)15(19)21-5-2/h6-7,10,13,20H,4-5,8-9,11H2,1-3H3/t13-,16+/m0/s1
• InChIKey: JWWZDIDKUNADRP-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 6-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]pyridine-3-carboxylate
• Synonyms: ethyl 6-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]nicotinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2993078
• LogD (pH = 7.4): 2.3403373
• Log P: 2.3408883
• Molar Refractivity: 82.797 cm^3
• Polarizability: 31.463863 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -3.97
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 5