3,3-Dimethyl-1-[3-(1H-indol-1-yl)propyl]piperidine

ID: ALA1929284

Chembl Id: CHEMBL1929284

PubChem CID: 57390619

Max Phase: Preclinical

Molecular Formula: C18H26N2

Molecular Weight: 270.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCn2ccc3ccccc32)C1

Standard InChI:  InChI=1S/C18H26N2/c1-18(2)10-5-11-19(15-18)12-6-13-20-14-9-16-7-3-4-8-17(16)20/h3-4,7-9,14H,5-6,10-13,15H2,1-2H3

Standard InChI Key:  ACSAOZJVYHAOLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1929284

   1-[3-(3,3-Dimethylpiperidin-1-yl)propyl]indole

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: 270.42

Molecular Weight (Monoisotopic): 270.2096

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.14

CX LogP: 3.97

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.99

References

1. Ferorelli S, Abate C, Pedone MP, Colabufo NA, Contino M, Perrone R, Berardi F..  (2011)  Synthesis and binding assays of novel 3,3-dimethylpiperidine derivatives with various lipophilicities as σ₁ receptor ligands.,  19  (24): [PMID:22075234] [10.1016/j.bmc.2011.10.023]

Source

Source(1):

• Scientific Literature