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

• ChemBase ID: 43645
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1C(CCC(=O)N1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-25-16-9-7-15(8-10-16)19-17(20(23)24)11-12-18(22)21(19)13-14-5-3-2-4-6-14/h2-10,17,19H,11-13H2,1H3,(H,23,24)
• InChIKey: YIEUICZEWBOXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-Benzyl-2-(4-methoxyphenyl)-6-oxo-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD07377836
• PubChem SID: 162048408
• PubChem CID: 18526259

CALCULATED PROPERTIES

• Acid pKa: 4.2499065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5467547
• LogD (pH = 7.4): -0.18055907
• Log P: 2.8183293
• Molar Refractivity: 93.2001 cm^3
• Polarizability: 36.318375 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148 °C; 146-148°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%