1-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylic acid

• ChemBase ID: 34180
• Molecular Formular: C21H19ClN2O3
• Molecular Mass: 382.84016
• Monoisotopic Mass: 382.10842016
• SMILES: c1c(ccc2c1c(c(c(=O)[nH]2)N1CC(CCC1)C(=O)O)c1ccccc1)Cl
• Canonical SMILES: OC(=O)C1CCCN(C1)c1c(=O)[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C21H19ClN2O3/c22-15-8-9-17-16(11-15)18(13-5-2-1-3-6-13)19(20(25)23-17)24-10-4-7-14(12-24)21(26)27/h1-3,5-6,8-9,11,14H,4,7,10,12H2,(H,23,25)(H,26,27)
• InChIKey: YQLAWVGHSFFDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)piperidine-3-carboxylic acid
• Synonyms: 1-(6-Chloro-2-oxo-4-phenyl-1,2-dihydroquinolin-3-yl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04222052
• PubChem SID: 160997487
• PubChem CID: 4008899

CALCULATED PROPERTIES

• Acid pKa: 4.2331486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.374623
• LogD (pH = 7.4): 0.69561374
• Log P: 3.4185703
• Molar Refractivity: 115.5588 cm^3
• Polarizability: 39.57813 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false