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

• ChemBase ID: 237052
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: C1(N(C(=O)CCC1C(=O)O)c1ccc(cc1)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1C(CCC(=O)N1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C21H23NO5/c1-13-4-7-15(8-5-13)22-19(23)11-9-16(21(24)25)20(22)14-6-10-17(26-2)18(12-14)27-3/h4-8,10,12,16,20H,9,11H2,1-3H3,(H,24,25)
• InChIKey: KZRIPBOEXHKWGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655057
• PubChem SID: 164292962
• PubChem CID: 3852318

CALCULATED PROPERTIES

• Acid pKa: 4.0530467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6489414
• LogD (pH = 7.4): -0.02029271
• Log P: 3.107565
• Molar Refractivity: 99.8695 cm^3
• Polarizability: 38.76348 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.427

Product Information

• Purity: 95%