1.0 2016-09-30 23:14:59 UTC 2020-04-22 15:15:13 UTC BMDB0005042 BMDB05042 Aripiprazole Abilify Abilitat Aripiprazol Aripiprazolum 7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinone C23H27Cl2N3O2 448.385 447.148032537 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one aripiprazole 129722-12-9 ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) CEUORZQYGODEFX-UHFFFAOYSA-N belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Organic compounds Organoheterocyclic compounds Diazinanes Piperazines Phenylpiperazines Alkyl aryl ethers Amino acids and derivatives Aniline and substituted anilines Aryl chlorides Azacyclic compounds Carbonyl compounds Dialkylarylamines Dichlorobenzenes Hydrocarbon derivatives Hydroquinolines Hydroquinolones Lactams N-alkylpiperazines N-arylpiperazines Organic oxides Organochlorides Organopnictogen compounds Secondary carboxylic acid amides Trialkylamines 1,2-dichlorobenzene Alkyl aryl ether Amine Amino acid or derivatives Aniline or substituted anilines Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Benzenoid Carbonyl group Carboxamide group Carboxylic acid derivative Chlorobenzene Dialkylarylamine Ether Halobenzene Hydrocarbon derivative Lactam Monocyclic benzene moiety N-alkylpiperazine N-arylpiperazine Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenylpiperazine Quinolone Secondary carboxylic acid amide Tertiary aliphatic amine Tertiary aliphatic/aromatic amine Tertiary amine Tetrahydroquinoline Tetrahydroquinolone Aromatic heteropolycyclic compounds N-alkylpiperazine N-arylpiperazine dichlorobenzene quinolone Solid logp 5.21 ALOGPS logs -4.76 ALOGPS logp 4.9 ChemAxon pka_strongest_acidic 13.51 ChemAxon pka_strongest_basic 7.46 ChemAxon iupac 7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one ChemAxon average_mass 448.385 ChemAxon mono_mass 447.148032537 ChemAxon smiles ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl ChemAxon formula C23H27Cl2N3O2 ChemAxon inchi InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29) ChemAxon inchikey CEUORZQYGODEFX-UHFFFAOYSA-N ChemAxon polar_surface_area 44.81 ChemAxon refractivity 124.34 ChemAxon polarizability 49.23 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 20212 Specdb::CMs 164956 Specdb::MsMs 108261 Specdb::MsMs 108262 Specdb::MsMs 108263 Specdb::MsMs 175443 Specdb::MsMs 175444 Specdb::MsMs 175445 Specdb::MsMs 374973 Specdb::MsMs 451026 Specdb::MsMs 451766 Specdb::MsMs 2246610 Specdb::MsMs 2247692 Specdb::MsMs 2729041 Specdb::MsMs 2729042 Specdb::MsMs 2729043 Specdb::MsMs 2979803 Specdb::MsMs 2979804 Specdb::MsMs 2979805 54790 DB01238 FDB004879 31236 60795 C12564 Aripiprazole Tsujimori, Hisayuki; Yamaguchi, Tatsuya. Process for preparing aripiprazole. PCT Int. Appl. (2004), 20 pp.