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CAS No. : | 149986-58-3 | MDL No. : | MFCD08669672 |
Formula : | C13H20ClNO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IJRLNOSIZVUNGC-UHFFFAOYSA-N |
M.W : | 241.76 | Pubchem ID : | 43865952 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.54 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 73.5 |
TPSA : | 21.26 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.45 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.27 |
Log Po/w (WLOGP) : | 2.66 |
Log Po/w (MLOGP) : | 2.55 |
Log Po/w (SILICOS-IT) : | 3.06 |
Consensus Log Po/w : | 2.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.48 |
Solubility : | 0.0803 mg/ml ; 0.000332 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.39 |
Solubility : | 0.0983 mg/ml ; 0.000407 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.14 |
Solubility : | 0.0173 mg/ml ; 0.0000716 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.6 |
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 |
---|---|---|
97% | With palladium 10% on activated carbon; hydrogen In methanol; 1,2-dichloro-ethane at 45℃; for 4.5h; chemoselective reaction; | 4.2. A typical procedure for preparation of 4-substituted piperidine hydrochlorides General procedure: A suspension of 5a (366mg, 2.0mmol), 10% Pd-C (183mg, 50wt%), and ClCH2CHCl2 (320mg, 2.4mmol) in MeOH (30mL) was hydrogenated on an atmospheric pressure hydrogenator (or balloon) at 45°C until the absorption of hydrogen ceased (4.5h). After the Pd-C catalyst was filtered off, the solvent was removed on a rotavapor. The residue was diluted with diethyl ether (10mL) to give the desired product 1a·HCl (419mg, 99%) as a white crystal. The product was collected simply by a filtration and usually was pure enough for any analytical purposes. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
37% | With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In N,N-dimethyl acetamide at 25℃; for 16h; | 2.10 2.10) Preparation of 1-(4-(3-methoxybenzyl)piperidin-1-yl)-3-(3,5-dimethyl-1-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl)propan-1-one (HZM06-8) PS71-3 A mixture of P571-3 (50.0 mg, 0.17 mmol), HATU (69.6 mg, 0.18 mmol), 4-(3-methoxybenzyl)piperidine hydrochloride (80.0 mg, 0.33 mmol) and TEA (67.4 mg, 0.67 mmol) in DMF (3.00 mL) was stirred at 25°C for 16 h. TLC check (10% MeOH in EtOAc, UV) showed starting material (Rf= 0.10) was consumed and desired product as main spot (Rf= 0.30). The reaction mixture was diluted with water (15.0 mL) and extracted with EtOAc (10.0 mL x 5). The combined organic phase was washed with water and brine, dried over Na2S04and purified by Chromatotron (silica gel, 50% MeOH in EtOAc) followed by re-crystallized from Et20 to give 30.0 mg pure target compound.Yield: 30.0 mg (37%)H NMR:(400 MHz, D20): δ (ppm) = 8.38 (d, 1H), 7.87 (d, 1H), 7.1 1 (t, 1H), 6.74 -6.69 (m, 1H), 6.65 -6.57 (m, 2H), 4.38 (d, 1H), 3.76 (d, 1H), 3.69 (s, 3H), 2.85 (t, 1H), 2.67 (s, 3H), 2.59 (s, 3H), 2.47 -2.38 (m, 2H), 2.23 (s, 3H), 1 .69 (s, 1H), .51 (m, 2H), 0.99 -0.70 (m, 2H)LC/MS: m/z = 488.2, Rt = 4.87 min (method 1 ) |
37% | With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate at 25℃; for 16h; | 2.10 2.10) Preparation of 1-(4-(3-methoxybenzyl)piperidin-1 -yl)-3-(3,5-dimethyl-1 -(3-methyl- [1 ,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-4-yl)propan-1 -one (HZM06-8) A mixture of P571 -3 (50.0 mg, 0.17 mmol), HATU (69.6 mg, 0.18 mmol), 4-(3- methoxybenzyl)piperidine hydrochloride (80.0 mg, 0.33 mmol) and TEA (67.4 mg, 0.67 mmol) in DMF (3.00 mL) was stirred at 25°C for 16 h. TLC check (10% MeOH in EtOAc, UV) showed starting material (Rf= 0.10) was consumed and desired product as main spot (Rf= 0.30). The reaction mixture was diluted with water (15.0 mL) and extracted with EtOAc (10.0 mL x 5). The combined organic phase was washed with water and brine, dried over Na2S04and purified by Chromatotron (silica gel, 50% MeOH in EtOAc) followed by re-crystallized from Et20 to give 30.0 mg pure target compound.Yield: 30.0 mg (37%)1H N MR: (400 MHz, D20): d (ppm) = 8.38 (d, 1 H), 7.87 (d, 1 H), 7.1 1 (t, 1 H), 6.74 - 6.69 (m, 1 H), 6.65 - 6.57 (m, 2H), 4.38 (d, 1 H), 3.76 (d, 1 H), 3.69 (s, 3H), 2.85 (t, 1 H), 2.67 (s, 3H), 2.59 (s, 3H), 2.47 - 2.38 (m, 2H), 2.23 (s, 3H), 1 .69 (s, 1 H), 1.51 (m, 2H), 0.99 - 0.70 (m, 2H)LC/MS: m/z = 488.2, Rt = 4.87 min (method 1 ) |
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