2-(2,2-Dicyclohexyl-ethyl)-piperidine

ID: ALA75880

Chembl Id: CHEMBL75880

Cas Number: 6621-47-2

PubChem CID: 4746

Max Phase: Approved

First Approval: 1974

Molecular Formula: C19H35N

Molecular Weight: 277.50

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Perhexiline | PERHEXILINE|2-(2,2-Dicyclohexylethyl)piperidine|Perhexilene|6621-47-2|(+)-2-(2,2-Dicyclohexylethyl)piperidine|Perhexilinum [INN-Latin]|Perhexilina [INN-Spanish]|Piperidine, 2-(2,2-dicyclohexylethyl)-|(-)-2-(2,2-Dicyclohexylethyl)piperidine|39648-48-1|Perhexiline (INN)|CHEMBL75880|CHEBI:35553|KU65374X44|perhexilline|Perhexilina|PERHEXILINE [INN]|Perhexiline [INN:BAN]|10118-35-1|EINECS 229-569-5|39648-47-0|UNII-KU65374X44|2-[2,2-DICYCLOHEXYLETHYL]PIPERIDINE MALEATE SALT|EINECS 252-42Show More⌵

Synonyms from Alternative Forms(5): Perhexiline maleate | Perhexilinum | NSC-758409 | Pexid | Pexsig

Canonical SMILES:  C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1

Standard InChI:  InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2

Standard InChI Key:  CYXKNKQEMFBLER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA75880

   PERHEXILINE

2. Alternative Forms:

   

   ALA75880

   Perhexiline maleate

Molecule Features

Natural Product: Yes

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: 277.50

Molecular Weight (Monoisotopic): 277.2770

AlogP: 5.30

#Rotatable Bonds: 4

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.58

CX LogP: 5.53

CX LogD: 2.62

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: 0.31

References

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26. Unpublished dataset, 

27. Unpublished dataset, 

28. Unpublished dataset, 

29. Unpublished dataset, 

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39. Unpublished dataset, 

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Source

Source(10):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• Open TG-GATEs
• DrugMatrix
• Gene Expression Atlas Compounds
• AstraZeneca Deposited Data
• WHO Anatomical Therapeutic Chemical Classification
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6