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CAS No. : | 138022-02-3 | MDL No. : | MFCD06656629 |
Formula : | C12H24N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | FXEYGOYVUJFORB-UHFFFAOYSA-N |
M.W : | 228.33 | Pubchem ID : | 21934652 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.92 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 69.01 |
TPSA : | 41.57 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) : | -6.68 cm/s |
Log Po/w (iLOGP) : | 3.13 |
Log Po/w (XLOGP3) : | 1.43 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 1.44 |
Log Po/w (SILICOS-IT) : | 1.14 |
Consensus Log Po/w : | 1.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.83 |
Solubility : | 3.4 mg/ml ; 0.0149 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.91 |
Solubility : | 2.82 mg/ml ; 0.0124 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.71 mg/ml ; 0.0075 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.27 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-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 |
---|---|---|
60% | Stage #1: With sodium tetrahydroborate In tetrahydrofuran at 0℃; for 0.5 h; Stage #2: With iodine In tetrahydrofuran for 18 h; Heating / reflux Stage #3: With sodium hydroxide In water |
ll.4.b4-Aminomethyl-piperidine-1-carboxylic acid te/f-butyl ester 5,76 g (16,64 mmol) of 4-methylcarbamoyl-piperidine-1-carboxylic acid te/f-butyl ester are dissolved in 60 ml of dry THF. This solution is added to a suspension of 1 ,4 g (37 mmol) sodiumborohydride in 60 ml of THF at 00C and stirred for 30 minutes. A solution of 4,2 g(16,54 mmol) iodine in 60 ml of THF is added. The reaction mixture is heated to reflux for 18 hours. Afterwards the reaction mixture is cooled to room temperature and 150 ml MeOH are added dropwise. The reaction mixture is concentrated and sodiumhydroxid solution is added.The reaction mixture is extracted with tert. butyl methyl ether. The organic phase is dried over sodium sulphate.Yield: 5 g (60percent of theory),EII Mass spectrum: m/z = 229 [M+H]+ |
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