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

• ChemBase ID: 237060
• Molecular Formular: C20H21NO5
• Molecular Mass: 355.38444
• Monoisotopic Mass: 355.14197278
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)OC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1C(CCC(=O)N1c1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C20H21NO5/c1-25-15-7-3-13(4-8-15)19-17(20(23)24)11-12-18(22)21(19)14-5-9-16(26-2)10-6-14/h3-10,17,19H,11-12H2,1-2H3,(H,23,24)
• InChIKey: CJZDORXRRYGTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03449215
• PubChem SID: 164292970
• PubChem CID: 4386571

CALCULATED PROPERTIES

• Acid pKa: 3.8340895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9248656
• LogD (pH = 7.4): -0.65225136
• Log P: 2.5941436
• Molar Refractivity: 94.8283 cm^3
• Polarizability: 37.000565 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.193

Product Information

• Purity: 95%