1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 1715
• Molecular Formular: C26H22Cl2F2N2O
• Molecular Mass: 487.3684864
• Monoisotopic Mass: 486.10772513
• SMILES: Fc1ccc(c(F)c1)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1cc(cc2c1CCC(=O)N2c1c(Cl)cccc1Cl)C1CCNCC1
• InChI: InChI=1S/C26H22Cl2F2N2O/c27-21-2-1-3-22(28)26(21)32-24-13-16(15-8-10-31-11-9-15)12-20(19(24)6-7-25(32)33)18-5-4-17(29)14-23(18)30/h1-5,12-15,31H,6-11H2
• InChIKey: VXIYTVJEIXMAQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)-5-(2,4-difluorophenyl)-7-(piperidin-4-yl)-3,4-dihydroquinolin-2-one
• Synonyms: 1-(2,6-Dichlorophenyl)-5-(2,4-Difluorophenyl)-7-Piperidin-4-Yl-3,4-Dihydroquinolin-2(1h)-One

Database IDs

• PubChem SID: 46505375; 160965171
• PubChem CID: 447725

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.584743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0635536
• LogD (pH = 7.4): 3.737437
• Log P: 6.2844267
• Molar Refractivity: 127.679 cm^3
• Polarizability: 49.85015 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.52
• LOG S: -6.6
• Solubility (Water): 1.22e-04 g/l

DETAILS

DrugBank - DB01948

Drug information: experimental