(3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 635622
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1C(=O)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C19H28N2O4/c1-3-25-17-16(5-4-9-20-17)18(22)21-10-8-19(23,14(2)13-21)15-6-11-24-12-7-15/h4-5,9,14-15,23H,3,6-8,10-13H2,1-2H3/t14-,19+/m1/s1
• InChIKey: HUUBLTINPFXFFK-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(2-ethoxypyridine-3-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(2-ethoxypyridin-3-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.27137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99003947
• LogD (pH = 7.4): 0.99009794
• Log P: 0.9900987
• Molar Refractivity: 95.622 cm^3
• Polarizability: 36.767403 Å^3
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -2.81
• Polar Surface Area: 71.89 Å^2
• Rotatable Bonds: 4