1-{4-[4-(2,3-dichlorophenyl)(2H8)piperazin-1-yl]butyl}-1,2,3,4-tetrahydroquinoline-2,7-diol

• ChemBase ID: 167090
• Molecular Formular: C23H29Cl2N3O2
• Molecular Mass: 450.40126
• Monoisotopic Mass: 449.16368254
• SMILES: c1ccc(c(c1N1CCN(CC1)CCCCN1c2c(CCC1O)ccc(c2)O)Cl)Cl
• Canonical SMILES: Oc1ccc2c(c1)N(CCCCN1CCN(CC1)c1cccc(c1Cl)Cl)C(CC2)O
• InChI: InChI=1S/C23H29Cl2N3O2/c24-19-4-3-5-20(23(19)25)27-14-12-26(13-15-27)10-1-2-11-28-21-16-18(29)8-6-17(21)7-9-22(28)30/h3-6,8,16,22,29-30H,1-2,7,9-15H2
• InChIKey: CZPAXGIKKRSFRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(2,3-dichlorophenyl)(^2H₈)piperazin-1-yl]butyl}-1,2,3,4-tetrahydroquinoline-2,7-diol
• IUPAC Traditional name: 1-{4-[4-(2,3-dichlorophenyl)(^2H₈)piperazin-1-yl]butyl}-3,4-dihydro-2H-quinoline-2,7-diol
• Synonyms: 1-[4-[4-(2,3-Dichlorophenyl)piperazin-1-yl]butyl]-7-hydroxy-3,4-dihydro-carbostyril-d8

Database IDs

• PubChem SID: 162261223
• PubChem CID: 71315972

CALCULATED PROPERTIES

• Acid pKa: 10.005888
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1655028
• LogD (pH = 7.4): 4.823754
• Log P: 5.211552
• Molar Refractivity: 125.2057 cm^3
• Polarizability: 47.45017 Å^3
• Polar Surface Area: 50.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D435562

1-[4-[4-(2,3-Dichlorophenyl)piperazin-1-ylbutyl]-7-hydroxy-3,4-dihydrocarbostyril-d8 is a labelled impurity of Aripiprazole (A771000).