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CAS No. : | 1841081-72-8 | MDL No. : | MFCD29044890 |
Formula : | C16H24ClN3O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YOWRIDDXDCHTLL-UHFFFAOYSA-N |
M.W : | 309.83 | Pubchem ID : | 92042984 |
Synonyms : |
|
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 92.26 |
TPSA : | 39.08 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.39 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.54 |
Log Po/w (WLOGP) : | 2.96 |
Log Po/w (MLOGP) : | 2.06 |
Log Po/w (SILICOS-IT) : | 2.75 |
Consensus Log Po/w : | 2.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.35 |
Solubility : | 0.139 mg/ml ; 0.000448 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.304 mg/ml ; 0.000983 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.64 |
Solubility : | 0.00716 mg/ml ; 0.0000231 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.78 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-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 |
---|---|---|
Stage #1: 1-(2-ethoxyethyl)-2-piperidin-4-yl-1H-benzimidazole hydrochloride Stage #2: With sodium tetrahydroborate |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
88.2% | Stage #1: 2-methyl-2-(4-(2-oxoethyl)phenyl)propionic acid methyl ester; 1-(2-ethoxyethyl)-2-piperidin-4-yl-1H-benzimidazole hydrochloride In methanol at 20℃; for 1h; Stage #2: With sodium tetrahydroborate; sodium hydroxide In methanol at 0 - 20℃; for 2h; | 2 Example 2: 5-acetaldehyde phenyl tert-butyric acid methyl ester (220g) was dissolved in methanol (1.5L) and added in portions1- (2-ethoxy-ethyl) -2-piperidin-4-yl-1H-benzimidazole hydrochloride (340g),Stir at room temperature for 1 hour, cool to 0 ° C, add 10% sodium hydroxide in methanol (400 mL), and add sodium borohydride (76 g) in portions. After reacting at room temperature for 2 hours, concentrate in vacuo to remove most of the methanol. L) Dichloromethane (1.5L), extraction and separation, and the organic phase is concentrated in vacuo to give 4- [2- [1- (2-ethoxyethyl) benzimidazolyl] piperidyl] ethyl-phenyl Methyl tert-butyrate (421g), purity: 96.2%; yield: 88.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With anhydrous sodium carbonate In ethanol |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In water monomer |
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