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CAS No. : | 166438-83-1 | MDL No. : | MFCD11039478 |
Formula : | C12H16N2O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | GHESWKCVPRIYLS-UHFFFAOYSA-N |
M.W : | 236.27 | Pubchem ID : | 18375105 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.5 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 70.68 |
TPSA : | 69.29 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) : | -6.37 cm/s |
Log Po/w (iLOGP) : | 1.83 |
Log Po/w (XLOGP3) : | 1.93 |
Log Po/w (WLOGP) : | 1.42 |
Log Po/w (MLOGP) : | 0.92 |
Log Po/w (SILICOS-IT) : | -0.24 |
Consensus Log Po/w : | 1.17 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.58 |
Solubility : | 0.616 mg/ml ; 0.00261 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.01 |
Solubility : | 0.231 mg/ml ; 0.000979 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.11 |
Solubility : | 1.84 mg/ml ; 0.00778 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.34 |
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 |
---|---|---|
75% | at 100℃; for 12 h; | A stirred mixture of piperidin-3-ylmethanol (2.0 g, 1.0 eq), l-fluoro-4- nitrobenzene (2.94 g, 1.2 eq), in DMSO (20 mL) in a vial was closed and the contents heated at 100°C for 12 h while monitoring by TLC. After completion of starting material, the mixture was quenched with water and extracted with EtOAc. The organic layer was dried over Na2S04> filtered and concentrated to obtain (l-(4-nitrophenyl)piperidin-3- yl)methanol as yellow solid (3.0 g, 75percent). 1H NMR (400 MHz, DMSO-d6): δ 8.08 (d, IH), 6.805 (d, IH), 3.98 (m, IH), 3.81 (d,lH), 3.64 (m, IH), 3.53 (m, IH), 3.041 (m, IH), 2.878 (m, IH), 1.838 (m, 3H), 1.621 (m, 2H), 1.294 (d, IH). |
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