4-(4-chlorophenyl)-1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl acetate

ID: ALA3318845

Chembl Id: CHEMBL3318845

PubChem CID: 23364995

Max Phase: Preclinical

Molecular Formula: C23H25ClFNO3

Molecular Weight: 417.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1(c2ccc(Cl)cc2)CCN(CCCC(=O)c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C23H25ClFNO3/c1-17(27)29-23(19-6-8-20(24)9-7-19)12-15-26(16-13-23)14-2-3-22(28)18-4-10-21(25)11-5-18/h4-11H,2-3,12-16H2,1H3

Standard InChI Key:  DQMKFVKNNDMGTA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3318845

   4-(4-Acetoxy-4-(4-chlorophenyl)-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 417.91

Molecular Weight (Monoisotopic): 417.1507

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.24

CX LogP: 4.10

CX LogD: 3.20

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -0.53

References

1. Salama I, Löber S, Hübner H, Gmeiner P..  (2014)  Synthesis and binding profile of haloperidol-based bivalent ligands targeting dopamine D(2)-like receptors.,  24  (16): [PMID:25047579] [10.1016/j.bmcl.2014.06.079]

Source

Source(1):

• Scientific Literature