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CAS No. : | 609781-33-1 | MDL No. : | MFCD24470001 |
Formula : | C17H24N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PMEPMWIIELZLHZ-UHFFFAOYSA-N |
M.W : | 320.38 | Pubchem ID : | 23068080 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.53 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 90.7 |
TPSA : | 81.86 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 3.21 |
Log Po/w (XLOGP3) : | 2.21 |
Log Po/w (WLOGP) : | 2.18 |
Log Po/w (MLOGP) : | 1.64 |
Log Po/w (SILICOS-IT) : | 1.54 |
Consensus Log Po/w : | 2.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.02 |
Solubility : | 0.309 mg/ml ; 0.000964 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.56 |
Solubility : | 0.0875 mg/ml ; 0.000273 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.1 |
Solubility : | 0.254 mg/ml ; 0.000794 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.44 |
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 |
---|---|---|
21% | With triphenylphosphine; diethylazodicarboxylate In tetrahydrofuran at 0 - 20℃; | (a) Synthesis of tert-butyl 4-[4-(aminocarbonyl)-phenoxy]piperidine-1-carboxylate To a solution of p-hydroxybenzamide (343 mg, 2.50 mmol) in tetrahydrofuran (10 ml) were added tert-butyl 4-hydroxy-1-piperidinecarboxylate (503 mg, 2.50 mmol) and triphenylphosphine (656 mg, 2.50 mmol), followed by adding thereto ethyl azodicarboxylate (1.15 ml, 2.50 mmol) under ice-cooling, and the resulting mixture was stirred overnight at room temperature. Then, the reaction mixture was concentrated and the crude product thus obtained was purified by a silica gel column chromatography (chloroform/methanol = 99/1) to obtain tert-butyl 4-[4-(aminocarbonyl)phenoxy]-piperidine-1-carboxylate (169 mg, 21percent). 1H-NMR (DMSO-d6) δ; 1.39(s, 9H), 1.45-1.6 0(1H, m), 1.89-1.92 (1H, m), 3.13-3.20(2H, m), 3.62 - 3.69 (2H, m), 4.61-4.66 (1H, m), 6. 99 (2H, d, J=8.8Hz), 7.15(1H, m), 7.80 (1H, m), 7.81 (2H, d, J=8.8Hz). |
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