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CAS No. : | 1150315-87-9 | MDL No. : | MFCD24470947 |
Formula : | C18H23FN2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NGAMWHLFIWBSHL-UHFFFAOYSA-N |
M.W : | 318.39 | Pubchem ID : | 67531507 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 90.44 |
TPSA : | 53.33 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 3.35 |
Log Po/w (XLOGP3) : | 3.27 |
Log Po/w (WLOGP) : | 3.97 |
Log Po/w (MLOGP) : | 2.96 |
Log Po/w (SILICOS-IT) : | 3.74 |
Consensus Log Po/w : | 3.46 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.8 |
Solubility : | 0.0501 mg/ml ; 0.000157 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.06 |
Solubility : | 0.0275 mg/ml ; 0.0000862 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.74 |
Solubility : | 0.00577 mg/ml ; 0.0000181 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.57 |
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 |
---|---|---|
33% | Stage #1: With sodium hydride In dimethyl sulfoxide for 5 h; Stage #2: at 0 - 20℃; |
A: 1,1 -Dimethylethyl 4-cyano-4-(2-fluoro-4-methylphenyl)- 1 -piperidinecarboxylate(2-Fluoro-4-methylphenyl)acetonitrile (11.49 g, 77 mmol) was gradually added to a suspension of sodium hydride (11.70 g, 293 mmol) and DMSO (200 mL) in a 1-L round-bottomed flask fitted with a mechanical overhead stirrer. The reaction was stirred for about 5 hours, after which time the mixture was cooled in an ice bath. A mixture of 1,1 -dimethylethyl bis(2-chloroethyl)carbamate (20.38 g, 84 mmol) in 30 mL of DMSO was then added, and the resulting solution was allowed to warm to ambient temperature and stir overnight. Water was added slowly, and the organics were extracted with DCM (3 x 300 mL). The combined DCM extracts were washed with water (2 x 400 mL) then dried over sodium sulfate and concentrated. The product was purified on a 330 g silica gel column, eluting with 70-100percent hexanes in DCM. The product was obtained as a yellow oil (8.2g, 33percent). MS (ES) m/e 219.1[M+H]+. |
33% | Stage #1: With sodium hydride In dimethyl sulfoxide for 5 h; Cooling with ice Stage #2: at 20℃; |
(2-Fluoro-4-methylphenyl)acetonitrile (11.49 g, 77 mmol) was gradually added to a suspension of sodium hydride (11.70 g, 293 mmol) and DMSO (200 mL) in a 1-L round- bottomed flask fitted with a mechanical overhead stirrer. The reaction was stirred for about 5 h, after which time the mixture was cooled in an ice bath. A mixture of 1,1- dimethylethyl bis(2-chloroethyl)carbamate (20.38 g, 84 mmol) in DMSO (30 mL) was then added, and the resulting solution was allowed to warm to room temperature and stir overnight. Water was added slowly, and the organics were extracted with DCM (3 x 300 mL). The combined DCM extracts were washed with water (2 x 400 mL) then dried over sodium sulfate and concentrated. The product was purified on a 330 g silica gel column, eluting with 70-100percent hexanes in DCM. The product was obtained as a yellow oil (8.2g, 33percent). MS (ES) m/e 219.1 [M+H]+. |
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