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[ CAS No. 41332-24-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 41332-24-5
Chemical Structure| 41332-24-5
Structure of 41332-24-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 41332-24-5 ]

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

Calculated chemistry of [ 41332-24-5 ]

Physicochemical Properties

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

Pharmacokinetics

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

Lipophilicity

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

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

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

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.59

Safety of [ 41332-24-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41332-24-5 ]

* 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.

  • Upstream synthesis route of [ 41332-24-5 ]
  • Downstream synthetic route of [ 41332-24-5 ]

[ 41332-24-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 606-83-7 ]
  • [ 841-77-0 ]
  • [ 41332-24-5 ]
YieldReaction ConditionsOperation 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.
Reference: [1] Patent: US2004/259866, 2004, A1,
[2] Patent: US6951862, 2005, B2,
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 22, p. 6467 - 6472
[4] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 4, p. 1378 - 1383
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