4-(pyrrolidin-1-yl)-1-(4-(pyrrolidin-1-ylmethyl)phenyl)piperidine

ID: ALA3134133

Chembl Id: CHEMBL3134133

PubChem CID: 76322168

Max Phase: Preclinical

Molecular Formula: C20H31N3

Molecular Weight: 313.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1

Standard InChI:  InChI=1S/C20H31N3/c1-2-12-21(11-1)17-18-5-7-19(8-6-18)23-15-9-20(10-16-23)22-13-3-4-14-22/h5-8,20H,1-4,9-17H2

Standard InChI Key:  MRGOJZLGSVQQIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3134133

   4-Pyrrolidin-1-yl-1-[4-(pyrrolidin-1-ylmethyl)phenyl]piperidine

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: 313.49

Molecular Weight (Monoisotopic): 313.2518

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 9.72

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.16

CX LogP: 2.86

CX LogD: -1.77

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.84

Np Likeness Score: -1.31

References

1. Camerino MA, Zhong N, Dong A, Dickson BM, James LI, Baughman BM, Norris JL, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV..  (2013)  The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface.,  4  (11): [PMID:24466405] [10.1039/c3md00197k]

Source

Source(1):

• Scientific Literature