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CAS No. : | 138007-24-6 | MDL No. : | MFCD02684429 |
Formula : | C10H19NO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FUYBPBOHNIHCHM-UHFFFAOYSA-N |
M.W : | 185.26 | Pubchem ID : | 1512676 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.9 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 56.11 |
TPSA : | 38.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.63 cm/s |
Log Po/w (iLOGP) : | 2.56 |
Log Po/w (XLOGP3) : | 1.13 |
Log Po/w (WLOGP) : | 0.95 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 1.6 |
Consensus Log Po/w : | 1.51 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.5 |
Solubility : | 5.82 mg/ml ; 0.0314 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.53 |
Solubility : | 5.48 mg/ml ; 0.0296 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.99 |
Solubility : | 1.9 mg/ml ; 0.0102 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.62 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With palladium 10% on activated carbon; hydrogen In ethyl acetate at 20℃; | [0510] To a 3 L flask under nitrogen was charged Pd on C,wet, Degussa (10percent Pd, 50percent water) (8.120 g, 76.30 mmol)then EtOAc (1.706 L). The mixture was degassed viaN2/vacuum cycles (3x), then a solution of 1-benzyl-4-tertbutylpiperidine- ,4-dicarboxylate 21 (243 .7 g, 7 63.0 mmol)in EtOAc (243.7 mL) was added. Mixture was stirred under ahydrogen atmosphere overnight. Hydrogen was replenishedand mixture was stirred for a further 3.5 hr. Methanol ( 60 mL)was added to aid dissolution of precipitate then filteredthrough celite, washing through with methanol. Filtrate concentratedin vacuo to leave a brown oil with a slight suspensionofawhite solid, 138.6 g. Solid removed by filtration, andwashed with minimal EtOAc. Filtrate was concentrated invacuo to leave desired product as a light brown oil (129 g,91 percent). 1H NMR (500 MHz, DMSO-d6) o2.88 (dt, 2H), 2.44(td, 2H), 2.23 (tt, lH), 1.69-1.64 (m, 2H) and 1.41-1.33 (m,11H). |
76% | With hydrogen In ethyl acetate at 20℃; for 8 h; | To a solution of 1-benzyl 4-feτt-butyl piperidine-l,4-dicarboxylate in EtOAc (0.1 M), a catalytic amount of Pd/C (5 percent) was added and the atmosphere in the reaction vessel charged with H2 (1 atmosphere). The reaction mixture was stirred vigorously at RT for 8 h. The solution was filtered and the filtrate concentrated in vacuo to afford the title compound (76 percent); MS (ES+) m/z 186(M+H)+ |
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