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CAS No. : | 350684-49-0 | MDL No. : | MFCD06659531 |
Formula : | C16H23N3O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PCJKGZGOTDJFBX-UHFFFAOYSA-N |
M.W : | 305.37 | Pubchem ID : | 2763355 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 92.72 |
TPSA : | 75.87 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.2 cm/s |
Log Po/w (iLOGP) : | 2.77 |
Log Po/w (XLOGP3) : | 1.36 |
Log Po/w (WLOGP) : | 1.21 |
Log Po/w (MLOGP) : | 1.4 |
Log Po/w (SILICOS-IT) : | 0.88 |
Consensus Log Po/w : | 1.52 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.46 |
Solubility : | 1.05 mg/ml ; 0.00345 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.56 |
Solubility : | 0.849 mg/ml ; 0.00278 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.65 |
Solubility : | 0.676 mg/ml ; 0.00221 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.22 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
100% | With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 18 h; | [0260j A mixture of tert-butyl 4-(4-nitrobenzoyl)piperazine- 1 -carboxylate (20 g, 60 mmol) and 10percent Pd/C (4 g) in MeOH (600 mL) was stirred under 1 atmosphere of H2 at room temperature for for 18 h. The solution was filtered through Celite and the filtrate was concentrated under reduced pressure to afford 18 g of tert-butyl 4-(4- aminobenzoyl)piperazine-1-carboxylate as a white solid (100percent). |
98% | With palladium 10% on activated carbon; hydrogen In methanol for 12 h; | A solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (4) (335 mg, 1 mmol) in 30 mL of anhydrous methanol wasadded 10percent Pd / percent (W / w), 34 mg) hydrogenation catalyst. Vacuum, pour hydrogen, stir the reaction overnight. 12After theaddition of Pd / C, the solvent was removed by evaporation under reduced pressure to give a white solid which was subjectedto the next reaction without purification. |
98% | With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 3 h; | To a degassed solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10percent wt., dry; 600 mg).The reaction was sealed, fifted with a H2 balloon and then stirred for 3 h at room temperature. The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98percent yield). |
98% | With palladium 10% on activated carbon; hydrogen In methanol; water at 20℃; for 3 h; Sealed tube | To a degassed solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (2c, 4.1 g, 12.3 mmol, 1 equiv.) in anhydrous MeOH (40 mL) was added Pd/C (10percent wt., dry; 600 mg). The reaction was sealed, fitted with a H2 balloon and then stirred for 3 h at room temperature. The reaction mixture was filtered through Celite and then concentrated to obtain the product 2d as a white foam (3.7 g, 12 mmol, 98percent yield). |
93% | With hydrogen In methanol at 20℃; | Step b - terf-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate; <n="163"/>A solution of tert-butyl 4-(4-nitrobenzoyl)piperazine-1-carboxylate (1.0Og, 3.00mmol) in MeOH (60ml) was hydrogenated at 2O0C at atmospheric pressure using an H-Cube (flow rate at 1 ml/min and full hydrogen mode) using a Pd/C cartridge. The solvent was removed in vacuo Xo afford te/f-butyl 4-(4-aminobenzoyl)piperazine-1-carboxylate (0.85g, 2.79mmol, 93percent) as a white solid. 1H NMR (CDCI3) δ 1.41 (9H, s), 3.38 (4H, m), 3.53 (4H, m), 4.07 (2H, br. s), 6.55 (2H, d), 7.17 (2H, d). LCMS (2) Rt: 2.14min; m/z (ES+) 306. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
87% | With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; butan-1-ol In DMF (N,N-dimethyl-formamide) at 20℃; for 22 h; | To a solution of 4-aminobenzoic acid (411 mg, 3.00 mmol) in DMF (3.0 mL) at room temperature was added EDC (862 mg, 4.50 mmol), HOBt (608 mg, 4.50 mmol), triethylamine (606 mg, 0.835 mL, 6.00 mmol) and tert-butyl piperazinecarboxylate (671 mg, 3.60 mmol). The mixture was stirred for 22 h, and then 2 N aq. NaOH was added to adjust the PH>10. The mixture was extracted with ethyl acetate, and the organic layer was dried over MgSO4, concentrated. The residue was purified by silica gel column chromatograghy eluted with EtOAc:hexanes (50 to 90percent EtOAc) to give 4-(4-amino-benzoyl)-piperazine-1-carboxylic acid tert-butyl ester (796 mg, 87percent) as a colorless oil. MS (ES+): m/z = 306.2 |
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