ethyl 4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate

ID: ALA232740

Chembl Id: CHEMBL232740

PubChem CID: 9843334

Max Phase: Preclinical

Molecular Formula: C24H27N3O2

Molecular Weight: 389.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C24H27N3O2/c1-2-29-23(28)26-16-13-24(14-17-26,21-11-7-4-8-12-21)22-25-15-18-27(22)19-20-9-5-3-6-10-20/h3-12,15,18H,2,13-14,16-17,19H2,1H3

Standard InChI Key:  IDNSINQXOXDMHW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA232740

   ethyl 4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidine-1-carboxylate

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: 389.50

Molecular Weight (Monoisotopic): 389.2103

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 47.36

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.80

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -0.79

References

1. Trabanco AA, Aerts N, Alvarez RM, Andrés JI, Boeckx I, Fernández J, Gómez A, Janssens FE, Leenaerts JE, De Lucas AI, Matesanz E, Steckler T, Pullan S..  (2007)  4-Phenyl-4-[1H-imidazol-2-yl]-piperidine derivatives as non-peptidic selective delta-opioid agonists with potential anxiolytic/antidepressant properties. Part 2.,  17  (14): [PMID:17512730] [10.1016/j.bmcl.2007.05.012]

Source

Source(1):

• Scientific Literature