Trans-3-[4-(piperidyl)carbonylpiperidyl]-2-hydroxy-1,2,3,4-tetrahydronaphthalene Hydrochloride

ID: ALA1204046

Chembl Id: CHEMBL1204046

PubChem CID: 46197672

Max Phase: Preclinical

Molecular Formula: C21H31ClN2O2

Molecular Weight: 342.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.O=C(C1CCN([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCCCC1

Standard InChI:  InChI=1S/C21H30N2O2.ClH/c24-20-15-18-7-3-2-6-17(18)14-19(20)22-12-8-16(9-13-22)21(25)23-10-4-1-5-11-23;/h2-3,6-7,16,19-20,24H,1,4-5,8-15H2;1H/t19-,20-;/m1./s1

Standard InChI Key:  AGFBAKUPGLJNNC-GZJHNZOKSA-N

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: 342.48

Molecular Weight (Monoisotopic): 342.2307

AlogP: 2.24

#Rotatable Bonds: 2

Polar Surface Area: 43.78

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.17

CX LogP: 2.24

CX LogD: 0.47

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.90

Np Likeness Score: -0.29

References

1. Efange SM, Khare AB, von Hohenberg K, Mach RH, Parsons SM, Tu Z..  (2010)  Synthesis and in vitro biological evaluation of carbonyl group-containing inhibitors of vesicular acetylcholine transporter.,  53  (7): [PMID:20218624] [10.1021/jm9017916]

Source

Source(1):

• Scientific Literature