vesamicol   

GtoPdb Ligand ID: 4759

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 23.47
Molecular weight 259.19
XLogP 2.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OC1CCCCC1N1CCC(CC1)c1ccccc1
Isomeric SMILES OC1CCCCC1N1CCC(CC1)c1ccccc1
InChI InChI=1S/C17H25NO/c19-17-9-5-4-8-16(17)18-12-10-15(11-13-18)14-6-2-1-3-7-14/h1-3,6-7,15-17,19H,4-5,8-13H2
InChI Key YSSBJODGIYRAMI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-(4-phenylpiperidin-1-yl)cyclohexan-1-ol
Database Links
CAS Registry No. 22232-64-0 (source: Scifinder)
ChEMBL Ligand CHEMBL20943
GtoPdb PubChem SID 178101469
PubChem CID 5662
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Wikipedia Vesamicol