3-{[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]carbamoyl}propanoic acid

• ChemBase ID: 34879
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(c2nc3c(c(c2)C)cc(NC(=O)CCC(=O)O)cc3)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CN(C1)c1cc(C)c2c(n1)ccc(c2)NC(=O)CCC(=O)O
• InChI: InChI=1S/C21H27N3O3/c1-13-8-14(2)12-24(11-13)19-9-15(3)17-10-16(4-5-18(17)23-19)22-20(25)6-7-21(26)27/h4-5,9-10,13-14H,6-8,11-12H2,1-3H3,(H,22,25)(H,26,27)
• InChIKey: VOQAUAUAIRONSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[2-(3,5-dimethylpiperidin-1-yl)-4-methylquinolin-6-yl]carbamoyl}propanoic acid
• Synonyms: 4-{[2-(3,5-Dimethylpiperidin-1-yl)-4-methyl-quinolin-6-yl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD12027141
• PubChem SID: 160998186
• PubChem CID: 25219552

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.0094924
• LogD (pH = 7.4): 1.2244622
• Log P: 2.0398092
• Molar Refractivity: 106.6041 cm^3
• Polarizability: 41.06926 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 4.0263796
• H Acceptors: 5
• H Donor: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false