3-{[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid

• ChemBase ID: 34882
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: c1(nc2c(c(c1)C)cc(NC(=O)CCC(=O)O)cc2)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)c1cc(C)c2c(n1)ccc(c2)NC(=O)CCC(=O)O
• InChI: InChI=1S/C20H25N3O3/c1-13-7-9-23(10-8-13)18-11-14(2)16-12-15(3-4-17(16)22-18)21-19(24)5-6-20(25)26/h3-4,11-13H,5-10H2,1-2H3,(H,21,24)(H,25,26)
• InChIKey: NXLSSUNJRVMZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]carbamoyl}propanoic acid
• Synonyms: 4-{[4-Methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12027144
• PubChem SID: 160998189
• PubChem CID: 25219554

CALCULATED PROPERTIES

• Acid pKa: 4.0264826
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5657368
• LogD (pH = 7.4): 0.78415287
• Log P: 1.5958958
• Molar Refractivity: 102.2095 cm^3
• Polarizability: 39.227467 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false