2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl](phenyl)amino}acetic acid

• ChemBase ID: 36426
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1CCC(CC1)C)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: CC1CCN(CC1)C(=O)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C16H22N2O3/c1-13-7-9-17(10-8-13)15(19)11-18(12-16(20)21)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,20,21)
• InChIKey: LHRVGUVWBJPMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[2-(4-methylpiperidin-1-yl)-2-oxoethyl](phenyl)amino}acetic acid
• Synonyms: [[2-(4-Methylpiperidin-1-yl)-2-oxoethyl](phenyl)-amino]acetic acid

Database IDs

• MDL Number: MFCD12027716
• PubChem SID: 160999733
• PubChem CID: 25220101

CALCULATED PROPERTIES

• Acid pKa: 4.305276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5954444
• LogD (pH = 7.4): -1.144095
• Log P: 1.8150511
• Molar Refractivity: 80.962 cm^3
• Polarizability: 30.886475 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false