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CAS No. : | 236406-33-0 | MDL No. : | MFCD22628147 |
Formula : | C13H25NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RXLUHODTRLEMKU-UHFFFAOYSA-N |
M.W : | 243.34 | Pubchem ID : | 23282847 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.92 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 71.92 |
TPSA : | 49.77 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.42 cm/s |
Log Po/w (iLOGP) : | 2.94 |
Log Po/w (XLOGP3) : | 1.92 |
Log Po/w (WLOGP) : | 2.03 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 1.81 |
Consensus Log Po/w : | 2.08 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.23 |
Solubility : | 1.44 mg/ml ; 0.00591 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.59 |
Solubility : | 0.627 mg/ml ; 0.00258 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.12 |
Solubility : | 1.84 mg/ml ; 0.00757 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.29 |
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 |
---|---|---|
90% | With borane tetrahydrofuran In tetrahydrofuran at -15℃; for 1 h; | Step 5: Preparation of tert-buryl 4-(2-hydroxyethyl)-4-methylpiperidine-l-carboxylate; -o\\[l-(terf-Butoxycarbonyl)-4-methylpiperidin-4-yl]acetic acid (3.54g, 13.77mmol) wasdissolved in anhydrous THF, under argon and cooled to -15°C. Borane:THF complex (13.8mlof a 1M solution) was added and the reaction mixture was stirred for Ih. The mixture wasallowed to come to room temperature and slowly quenched with water (10ml). Ethyl acetate(50ml) was added followed by 2M sodium hydroxide (40ml) and water (40ml). The organiclayer was separated and washed with brine (20ml), dried and evaporated to give an orange oil(3g, 90percent); NMR (CDC13): 0.9 (s, 3H), 1.2-1.3 (m, 4H), 1.4 (s, 9H), 1.7 (t, 3H), 3.2(m, 2H),3.4(m,2H),3.6(t,3H). |
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