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CAS No. : | 475272-55-0 | MDL No. : | MFCD07772102 |
Formula : | C16H24N2O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | YFIAVMMGSRDLLG-AWEZNQCLSA-N |
M.W : | 276.37 | Pubchem ID : | 24820349 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 87.8 |
TPSA : | 41.57 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.23 cm/s |
Log Po/w (iLOGP) : | 3.29 |
Log Po/w (XLOGP3) : | 2.48 |
Log Po/w (WLOGP) : | 1.68 |
Log Po/w (MLOGP) : | 2.18 |
Log Po/w (SILICOS-IT) : | 2.21 |
Consensus Log Po/w : | 2.37 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.01 |
Solubility : | 0.271 mg/ml ; 0.000982 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.0 |
Solubility : | 0.278 mg/ml ; 0.00101 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.97 |
Solubility : | 0.0298 mg/ml ; 0.000108 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.83 |
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 |
---|---|---|
With hydrogenchloride; In 1,4-dioxane; dichloromethane; at 20.0℃; for 16.0h; | HCI (4.0 M solution with 1 ,4-dioxane, 45 mL, 180 mmol) was added to a stirring solution of tert-butyl (3S)-3 -benzyl- 1-piperazinecarboxylate (5.0 g, 18 mmol, Waterstone Technology, Carmel, IN) and CH2CI2 (36 mL) at room temperature. After 16 h, the reaction mixture was concentrated to give 4.5 g (25)- 2-benzylpiperazine (4.5 g ) as its dihydrochloride salt. The material was used in the next step without purification. |
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