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

• ChemBase ID: 36424
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1C(C)CCCC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CN(c1ccccc1)CC(=O)N1CCCCC1C
• InChI: InChI=1S/C16H22N2O3/c1-13-7-5-6-10-18(13)15(19)11-17(12-16(20)21)14-8-3-2-4-9-14/h2-4,8-9,13H,5-7,10-12H2,1H3,(H,20,21)
• InChIKey: RHKYAWSMIVXMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027714
• PubChem SID: 160999731
• PubChem CID: 25220099

CALCULATED PROPERTIES

• Acid pKa: 4.473082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88003874
• LogD (pH = 7.4): -0.8860125
• Log P: 1.944607
• Molar Refractivity: 80.8322 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