23475 <common-name>Pipazethate</common-name> <description nil="true"/> <cas>2167-85-3</cas> <pubchem-id>22425</pubchem-id> <chemical-formula>C21H25N3O3S</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-25T18:30:15Z</created-at> <updated-at type="dateTime">2026-05-14T18:59:39Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id>DB08796</drugbank-id> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2</moldb-smiles> <moldb-formula>C21H25N3O3S</moldb-formula> <moldb-inchi>InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2</moldb-inchi> <moldb-inchikey>DTVJXCOMJLLMAK-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">399.507</moldb-average-mass> <moldb-mono-mass type="decimal">399.161662371</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>3.77</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>21046</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM022370</chemdb-id> <dsstox-id>DTXSID40176056</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00001860</susdat-id> <iupac>2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate</iupac> <moldb-polar-surface-area>54.900000000000006</moldb-polar-surface-area> <moldb-refractivity>111.42540000000002</moldb-refractivity> <moldb-polarizability>42.86337211393993</moldb-polarizability> <moldb-rotatable-bond-count>7</moldb-rotatable-bond-count> <moldb-acceptor-count>5</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>8.963372545950813</moldb-pka-strongest-basic> <moldb-physiological-charge>1</moldb-physiological-charge> <moldb-number-of-rings>4</moldb-number-of-rings> <moldb-alogps-logp>3.40</moldb-alogps-logp> <moldb-alogps-logs>-3.98</moldb-alogps-logs> <moldb-alogps-solubility>4.15e-02 g/l</moldb-alogps-solubility> </compound>