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CAS No. : | 160357-88-0 | MDL No. : | MFCD08059920 |
Formula : | C11H17N3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MSXJQLZTWITCEC-UHFFFAOYSA-N |
M.W : | 191.27 g/mol | Pubchem ID : | 6484204 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.55 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 60.64 |
TPSA : | 42.15 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.3 cm/s |
Log Po/w (iLOGP) : | 1.92 |
Log Po/w (XLOGP3) : | 0.23 |
Log Po/w (WLOGP) : | 0.47 |
Log Po/w (MLOGP) : | 0.58 |
Log Po/w (SILICOS-IT) : | 1.22 |
Consensus Log Po/w : | 0.88 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.36 |
Solubility : | 8.43 mg/ml ; 0.0441 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.68 |
Solubility : | 40.4 mg/ml ; 0.211 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.57 |
Solubility : | 0.518 mg/ml ; 0.00271 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.55 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
GHS Pictogram: |
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* 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 |
---|---|---|
Method 1 Scheme B, step a: 4-Carboxamide-1-(3-pyridinylmethyl)piperidine 4-Carboxamide-1-(3-pyridinylmethyl)piperidine may be prepared from isonipecotamide and 3-picolyl chloride hydrochloride essentially as described above in Example 38, Scheme B, step a. Scheme B, step b: 4-Amino-1-(3-pyridinylmethyl)piperidine 4-Amino-1-(3-pyridinylmethyl)piperidine is prepared from 4-carboxamide-1-(3-pyridinylmethyl)piperidine essentially as described above in Example 38, Scheme B, step b. | ||
c. 38.05 Grams of N-(3-pyridylmethyl)-4-piperidone and 27.8 grams of hydroxylammonium hydrochloride were dissolved in 600 milliliters of ethanol. 300 milliliters of 30% sodium hydroxide were added and the solution refluxed for half an hour, and then 40 grams of nickel, aluminium alloy were carefully added portionwise to the refluxing solution. The solution was refluxed for a further 3 hours, cooled and filtered through kieselguhr. The solution was evaporated and the residue treated with ether. The combined ether extracts were dried over magnesium sulphate and evaporated to give 33.72 grams of 4-amino-N-(3-pyridylmethyl)piperidine. | ||
With hydrogenchloride; In 1,4-dioxane; water; at 20.0℃; for 2.0h; | General procedure: The product from the previous step was dissolved in dioxane (15 mL). Cone. HC1 (2 mL, 25 mmol) was added and the reaction mixture was stirred at RT for 2 h. The mixture was evaporated to a small volume and water (8 mL) was added. The resulting aqueous phase was washed with EtOAc (15 mL). The pH of the aqueous phase was adjusted with 8M NaOH to approximately pH12, and then extracted with EtOAc (3x25 mL). The combined organic phases were washed with brine (5 mL), dried over Na2S04 and finally evaporated to yield 940 mg (92% over two steps) of pure title product as clear almost colorless oil. 1H NMR (600 MHz, CD3OD) δ ppm 7.19 (t, J=7.6 Hz, 1 H) 7.14 (s, 1 H) 7.09 (t, J=8.2 Hz, 2 H) 3.46 (s, 2 H) 2.85 (d, J=12.2 Hz, 2 H) 2.56 - 2.65 (m, 1 H) 2.33 (s, 3 H) 2.05 (td, J=l 1.9, 2.1 Hz, 2 H) 1.79 (d, J=13.4 Hz, 2 H) 1.40 (qd, J=12.0, 3.8 Hz, 2 H). MS (ESI+) m/z 205 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
11.2 g (88%) | With sodium borohydrid; In 1,4-dioxane; ethanol; water; | Step b 1-(3-pyridylmethyl)-4-aminopiperidine 20.8 g (0.53 mol) of sodium borohydride are added to a solution of 19 9 (0.066 mol) of 2,2,2-trifluoro-N-[1-(3-pyridylmethyl)4-piperidyl]acetamide in 640 ml of dioxane and 64 ml of absolute ethanol, and the resulting mixture is refluxed under nitrogen for 10.5 hours. After concentrating and taking up the residue in water, the mixture is extracted with dichloromethane. The organic phase is dried over sodium sulphate and concentrated to give 11.2 g (88%) of an oil, which is used without further purification in the following step. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
32% | With sodium hydrogencarbonate; In ethanol; at 78.0℃; for 3.0h; | General procedure: To a solution of compound 4a-f (12.53 mmol) andNaHCO3 (2.63 g, 31.31 mmol) in ethanol (10 ml) was addedcompound 3 (0.98 g, 13.15 mmol) in ethanol (6 ml) solutionat 78 C for about 3 h. The reaction mixture was filteredthrough a celite pad to remove NaHCO3. The solvent wasevaporated under vacuum. The crude material was purifiedby column chromatography to obtain product. |
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