rac-3,3-Dimethyl-1-[3-(1H-4,5,6,7-tetrahydroindol-4-yl)propyl]piperidine

ID: ALA1929276

Chembl Id: CHEMBL1929276

PubChem CID: 57392401

Max Phase: Preclinical

Molecular Formula: C18H30N2

Molecular Weight: 274.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCCN(CCCC2CCCc3[nH]ccc32)C1

Standard InChI:  InChI=1S/C18H30N2/c1-18(2)10-5-13-20(14-18)12-4-7-15-6-3-8-17-16(15)9-11-19-17/h9,11,15,19H,3-8,10,12-14H2,1-2H3

Standard InChI Key:  HZCJOMWKTCLDET-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1929276

   4-[3-(3,3-dimethylpiperidin-1-yl)propyl]-4,5,6,7-tetrahydro-1H-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: 274.45

Molecular Weight (Monoisotopic): 274.2409

AlogP: 4.34

#Rotatable Bonds: 4

Polar Surface Area: 19.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.00

CX LogP: 4.31

CX LogD: 1.76

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: 0.05

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