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

• ChemBase ID: 237836
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: C1(N(C(=O)CCC1C(=O)O)c1ccc(cc1)OC)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CCC(C1c1ccccc1OC)C(=O)O
• InChI: InChI=1S/C20H21NO5/c1-25-14-9-7-13(8-10-14)21-18(22)12-11-16(20(23)24)19(21)15-5-3-4-6-17(15)26-2/h3-10,16,19H,11-12H2,1-2H3,(H,23,24)
• InChIKey: XEINSLPWPISAMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655104
• PubChem SID: 164293746
• PubChem CID: 3862126

CALCULATED PROPERTIES

• Acid pKa: 3.835932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9266442
• LogD (pH = 7.4): -0.65136826
• Log P: 2.5941436
• Molar Refractivity: 94.8283 cm^3
• Polarizability: 37.000828 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 208°C
• Hydrophobicity(logP): 3.193

Product Information

• Purity: 95%