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

• ChemBase ID: 237064
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)OC)c1ccc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C1C(CCC(=O)N1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-13-3-7-15(8-4-13)21-18(22)12-11-17(20(23)24)19(21)14-5-9-16(25-2)10-6-14/h3-10,17,19H,11-12H2,1-2H3,(H,23,24)
• InChIKey: WUXFDDOWIRXNME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655058
• PubChem SID: 164292974
• PubChem CID: 3817327

CALCULATED PROPERTIES

• Acid pKa: 4.1908836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9379191
• LogD (pH = 7.4): 0.22559749
• Log P: 3.2652361
• Molar Refractivity: 93.4063 cm^3
• Polarizability: 36.231644 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%