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

• ChemBase ID: 237832
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: C1(N(C(=O)CCC1C(=O)O)c1ccc(cc1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C1C(CCC(=O)N1c1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-13-7-9-14(10-8-13)21-18(22)12-11-16(20(23)24)19(21)15-5-3-4-6-17(15)25-2/h3-10,16,19H,11-12H2,1-2H3,(H,23,24)
• InChIKey: MSAZOYMMVYAYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655103
• PubChem SID: 164293742
• PubChem CID: 3752344

CALCULATED PROPERTIES

• Acid pKa: 4.1928763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9398066
• LogD (pH = 7.4): 0.22694527
• Log P: 3.2652361
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Molar Refractivity: 93.4063 cm^3
• Polarizability: 36.23191 Å^3
• Polar Surface Area: 66.84 Å^2

PROPERTIES

Physical Property

• Melting Point: 205 - 208°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%