2-[(4-methoxyphenyl)[2-(2-methylpiperidin-1-yl)-2-oxoethyl]amino]acetic acid

• ChemBase ID: 36389
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C(=O)(N1C(C)CCCC1)CN(CC(=O)O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N(CC(=O)N1CCCCC1C)CC(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-13-5-3-4-10-19(13)16(20)11-18(12-17(21)22)14-6-8-15(23-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3,(H,21,22)
• InChIKey: CGEPLTOKNZAYLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027679
• PubChem SID: 160999696
• PubChem CID: 25220063

CALCULATED PROPERTIES

• LogD (pH = 7.4): -1.2179424
• Log P: 1.7869357
• Molar Refractivity: 87.2954 cm^3
• Polarizability: 33.420967 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.2413807
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5073324

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false