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CAS No. : | 157688-46-5 | MDL No. : | MFCD00800239 |
Formula : | C12H21NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZXFLMSIMHISJFV-UHFFFAOYSA-N |
M.W : | 243.30 | Pubchem ID : | 1512539 |
Synonyms : |
|
Num. heavy atoms : | 17 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.83 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 67.98 |
TPSA : | 66.84 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) : | -6.83 cm/s |
Log Po/w (iLOGP) : | 2.49 |
Log Po/w (XLOGP3) : | 1.35 |
Log Po/w (WLOGP) : | 1.73 |
Log Po/w (MLOGP) : | 1.31 |
Log Po/w (SILICOS-IT) : | 0.88 |
Consensus Log Po/w : | 1.55 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.87 |
Solubility : | 3.29 mg/ml ; 0.0135 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.36 |
Solubility : | 1.07 mg/ml ; 0.00441 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.06 |
Solubility : | 21.2 mg/ml ; 0.0873 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.13 |
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 |
---|---|---|
61% | With 4-methyl-morpholine; benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride In N,N-dimethyl-formamide at 25℃; for 24 h; | Step A. Ethyl 1-tert-butoxycarbonyl-4-piperidineacetate 1-tert -Butoxycarbonyl-4-piperidineacetic acid (1 g, 4.1 mmoles) (prepared as described in Preparative Example 17, Step C in INO291K), ethanol (200 proof) (0.284g, 0.362ml, 6.2mmoles), DEC.HCl (1.18g, 6.2mmoles), HOBT (0.8331g, 6.2mmoles) and NMM (0.624g, 0.678ml, 6.2mmoles) are dissolved in anhydrous DMF (30ml) and the mixture is stirred at 25°C under argon for 24h. The solution is evaporated to dryness and the residue is dissolved in dichloromethane, washed with satd, NaHCO3 aq, water, dried over magnesium sulfate, filtered and evaporated to dryness. The residue is chromatographed on silica gel using 0.5percent (10percent conc. ammonium hydroxide in methanol)-dichloromethane as the eluant to give the title compound (0.682g, 61 percent), ESIMS: m/z 272.0 (MH+). |
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