1-(4-methoxyphenyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid

• ChemBase ID: 244674
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C(=O)CCC(C1c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H19NO4/c1-24-15-9-7-14(8-10-15)20-17(21)12-11-16(19(22)23)18(20)13-5-3-2-4-6-13/h2-10,16,18H,11-12H2,1H3,(H,22,23)
• InChIKey: MNYJLXJYIKCRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02571878
• PubChem SID: 164300584
• PubChem CID: 3818924

CALCULATED PROPERTIES

• Acid pKa: 3.971199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2146627
• LogD (pH = 7.4): -0.42354107
• Log P: 2.7518148
• Molar Refractivity: 88.3651 cm^3
• Polarizability: 34.469154 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.274

Product Information

• Purity: 95%