3-morpholinophenyl 4-(4-(dimethylamino)phenyl)piperidine-1-carboxylate

ID: ALA4570380

PubChem CID: 155562951

Max Phase: Preclinical

Molecular Formula: C24H31N3O3

Molecular Weight: 409.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CCN(C(=O)Oc3cccc(N4CCOCC4)c3)CC2)cc1

Standard InChI:  InChI=1S/C24H31N3O3/c1-25(2)21-8-6-19(7-9-21)20-10-12-27(13-11-20)24(28)30-23-5-3-4-22(18-23)26-14-16-29-17-15-26/h3-9,18,20H,10-17H2,1-2H3

Standard InChI Key:  VEPUDOPMGRPOKO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   44.4046   -2.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1142   -2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1114   -1.3666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4028   -0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8185   -2.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.9844   -2.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.2770   -2.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2776   -1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   46.5211   -2.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.8608   -3.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.4491   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7430   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0298   -3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0256   -4.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7405   -5.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4467   -4.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3203   -5.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6184   -4.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3169   -5.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0
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 25 28  1  0
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 28 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570380

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 409.53

Molecular Weight (Monoisotopic): 409.2365

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 45.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.91

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.76

Np Likeness Score: -1.42

References

1. Lamani M, Malamas MS, Farah SI, Shukla VG, Almeida MF, Weerts CM, Anderson J, Wood JT, Farizatto KLG, Bahr BA, Makriyannis A..  (2019)  Piperidine and piperazine inhibitors of fatty acid amide hydrolase targeting excitotoxic pathology.,  27  (23): [PMID:31629610] [10.1016/j.bmc.2019.115096]

Source

Source(1):

• Scientific Literature