1-(prop-2-ynyl)-4-(4-(trifluoromethyl)phenethyl)piperidine hydrochloride

ID: ALA4447820

Chembl Id: CHEMBL4447820

PubChem CID: 155519358

Max Phase: Preclinical

Molecular Formula: C17H21ClF3N

Molecular Weight: 295.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN1CCC(CCc2ccc(C(F)(F)F)cc2)CC1.Cl

Standard InChI:  InChI=1S/C17H20F3N.ClH/c1-2-11-21-12-9-15(10-13-21)4-3-14-5-7-16(8-6-14)17(18,19)20;/h1,5-8,15H,3-4,9-13H2;1H

Standard InChI Key:  NHNHFCCRJNDAQW-UHFFFAOYSA-N

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: 295.35

Molecular Weight (Monoisotopic): 295.1548

AlogP: 3.98

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.62

CX LogP: 4.46

CX LogD: 3.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -1.16

References

1. Knez D, Colettis N, Iacovino LG, Sova M, Pišlar A, Konc J, Lešnik S, Higgs J, Kamecki F, Mangialavori I, Dolšak A, Žakelj S, Trontelj J, Kos J, Binda C, Marder M, Gobec S..  (2020)  Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.,  63  (3): [PMID:31917923] [10.1021/acs.jmedchem.9b01886]

Source

Source(1):

• Scientific Literature