trans-4-(4-(3-(piperidin-1-yl)propoxy)phenyl)cyclohexanol

ID: ALA2375587

Chembl Id: CHEMBL2375587

PubChem CID: 15940927

Max Phase: Preclinical

Molecular Formula: C20H31NO2

Molecular Weight: 317.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@H]1CC[C@H](c2ccc(OCCCN3CCCCC3)cc2)CC1

Standard InChI:  InChI=1S/C20H31NO2/c22-19-9-5-17(6-10-19)18-7-11-20(12-8-18)23-16-4-15-21-13-2-1-3-14-21/h7-8,11-12,17,19,22H,1-6,9-10,13-16H2/t17-,19-

Standard InChI Key:  VKZMICHNLVMXRJ-UAPYVXQJSA-N

Alternative Forms

1. Parent:

   

   ALA2375587

   1-{3-[4-(4-Hydroxycyclohexyl)phenoxy]propyl}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: 317.47

Molecular Weight (Monoisotopic): 317.2355

AlogP: 3.96

#Rotatable Bonds: 6

Polar Surface Area: 32.70

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.29

CX LogP: 3.47

CX LogD: 1.59

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.81

Np Likeness Score: -0.60

References

1. Labeeuw O, Levoin N, Poupardin-Olivier O, Calmels T, Ligneau X, Berrebi-Bertrand I, Robert P, Lecomte JM, Schwartz JC, Capet M..  (2013)  Novel and highly potent histamine H3 receptor ligands. Part 3: an alcohol function to improve the pharmacokinetic profile.,  23  (9): [PMID:23535326] [10.1016/j.bmcl.2013.02.118]

Source

Source(1):

• Scientific Literature