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CAS No. : | 321337-38-6 | MDL No. : | MFCD31657114 |
Formula : | C17H25NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | JVRJJDPEIIEIIA-UHFFFAOYSA-N |
M.W : | 307.38 | Pubchem ID : | 22632413 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.59 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 88.73 |
TPSA : | 59.0 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.44 cm/s |
Log Po/w (iLOGP) : | 3.49 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 2.42 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 2.23 |
Consensus Log Po/w : | 2.49 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.1 |
Solubility : | 0.247 mg/ml ; 0.000803 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.33 |
Solubility : | 0.143 mg/ml ; 0.000465 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.35 |
Solubility : | 0.138 mg/ml ; 0.00045 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.46 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-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 |
---|---|---|
350 mg | With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 0.5 h; | To a solution of tert-butyl 4-(4-(ethoxycarbonyl)phenoxy)piperidine-1-carboxylate (500 mg, 1.43 mmol) in THF (10 mL) was added LiAlH4 (0.16 g, 4.29 mmol) at 0 °C. The reaction was stirred at this temperature for 30 min.1M aqueous NaOH (10 mL) was added to the reaction vessel and the resulting biphasic mixture was extracted with DCM (3 x 50 mL). The organic phase was washed with saturated aqueous NaCl (2 x 50 mL). The combined organics were dried over anhydrous Na2SO4, filtered and concentrated in vacuo to provide tert-butyl 4-(4-(hydroxymethyl)phenoxy)piperidine-1- carboxylate (350 mg, 1.14 mmol) as a colorless oil. |
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