2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 275355
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)C1C(CCC(=O)N1C)C(=O)O
• InChI: InChI=1S/C14H17NO4/c1-15-12(16)8-7-11(14(17)18)13(15)9-3-5-10(19-2)6-4-9/h3-6,11,13H,7-8H2,1-2H3,(H,17,18)
• InChIKey: ICBHERHXGACVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid
• Synonyms: 2-(4-methoxyphenyl)-1-methyl-6-oxopiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07377684
• PubChem SID: 164331265
• PubChem CID: 23345239

CALCULATED PROPERTIES

• Acid pKa: 4.1465383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27555442
• LogD (pH = 7.4): -1.9752566
• Log P: 1.0938563
• Molar Refractivity: 68.5875 cm^3
• Polarizability: 26.762865 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%