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CAS No. : | 41332-24-5 | MDL No. : | MFCD03387795 |
Formula : | C32H32N2O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VCPMZDWBEWTGNW-UHFFFAOYSA-N |
M.W : | 460.61 | Pubchem ID : | 4988454 |
Synonyms : |
39-1B4
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.22 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 150.23 |
TPSA : | 23.55 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.8 cm/s |
Log Po/w (iLOGP) : | 4.51 |
Log Po/w (XLOGP3) : | 6.07 |
Log Po/w (WLOGP) : | 5.06 |
Log Po/w (MLOGP) : | 4.92 |
Log Po/w (SILICOS-IT) : | 6.12 |
Consensus Log Po/w : | 5.33 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -6.5 |
Solubility : | 0.000146 mg/ml ; 0.000000317 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.34 |
Solubility : | 0.000208 mg/ml ; 0.000000452 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -10.04 |
Solubility : | 0.0000000416 mg/ml ; 0.0000000001 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.59 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | 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 |
---|---|---|
78% | With dmap; 1,2-dichloro-ethane In dichloromethane; water; ethyl acetate | D. Synthesis of 1-(4-Benzhydryl-piperazin-1-yl)-3,3-diphenyl-propan-1-one To a solution of 1-Benzhydryl-piperazine (2.08 mmol) in dry CH2Cl2 (40 ml) was added 3,3-diphenylpropanoic acid (0.472 g, 2.08 mmol) under nitrogen. To the reaction was added EDC (0.797 g, 4.16 mmol) and DMAP (cat) and the reaction mixture stirred under nitrogen at room temperature overnight. The reaction was then concentrated under reduced pressure. The residue dissolved in ethyl acetate: water (10:1) (150 ml). The organic was washed with water (30 ml, 2*) and 10percent NaOH (30 ml) and dried over MgSO4 and evaporated to dryness. The resulting residue was purified by column chromatography using hexane: ethyl acetate (3:1) to give title compound in 78percent yield. |
78% | With dmap; 1,2-dichloro-ethane In dichloromethane; water; ethyl acetate | D. Synthesis of 1-(4-Benzhydryl-piperazin-1-yl)-3,3-diphenyl-propan-1-one To a solution of 1-Benzhydryl-piperazine (2.08 mmol) in dry CH2Cl2 (40 ml) was added 3,3-diphenylpropanoic acid (0.472 g, 2.08 mmol) under nitrogen. To the reaction was added EDC (0.797 g, 4.16 mmol) and DMAP (cat) and the reaction mixture stirred under nitrogen at room temperature overnight. The reaction was then concentrated under reduced pressure. The residue dissolved in ethyl acetate: water (10:1) (150 ml). The organic was washed with water (30 ml, 2*) and 10percent NaOH (30 ml) and dried over MgSO4 and evaporated to dryness. The resulting residue was purified by column chromatography using hexane: ethyl acetate (3:1) to give title compound in 78percent yield. |