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CAS No. : | 1048970-17-7 | MDL No. : | MFCD09997792 |
Formula : | C16H30BNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IBLQMWKHENBVJE-UHFFFAOYSA-N |
M.W : | 311.22 | Pubchem ID : | 43811073 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.94 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 92.38 |
TPSA : | 48.0 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.15 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 3.1 |
Log Po/w (MLOGP) : | 1.65 |
Log Po/w (SILICOS-IT) : | 1.19 |
Consensus Log Po/w : | 1.76 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.32 |
Solubility : | 0.149 mg/ml ; 0.000479 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.55 |
Solubility : | 0.0882 mg/ml ; 0.000283 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.86 |
Solubility : | 0.433 mg/ml ; 0.00139 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.26 |
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 |
---|---|---|
100% | With hydrogen In methanol; ethyl acetate for 14 h; | Method 4: General conditions for the reduction of tetrahydropyridines to piped dines in the presence of a boronate ester: The boronate ester is dissolved in ethyl acetate/methanol (1: 1 v/v) (0.4 M final ester concentration) after which Pd(OH)2 (0.35 equiv) is added and the reaction is allowed to stir under an atmosphere Of H2 for 14h. At this point the reaction is filtered through and concentrated in vacuo to provide the desired piperidine in quantitative yield.; Example 8: Piperidine 8 was prepared in 2 steps from compound 1 using Method 4 followed by pinacol ester deprotection using Method 2. [M-H]- = 228.2 m/z. Activity: B |
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