2-(4-chlorophenyl)-6-oxo-1-(pentan-3-yl)piperidine-3-carboxylic acid

• ChemBase ID: 40179
• Molecular Formular: C17H22ClNO3
• Molecular Mass: 323.81448
• Monoisotopic Mass: 323.12882125
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)Cl)C(CC)CC
• Canonical SMILES: CCC(N1C(=O)CCC(C1c1ccc(cc1)Cl)C(=O)O)CC
• InChI: InChI=1S/C17H22ClNO3/c1-3-13(4-2)19-15(20)10-9-14(17(21)22)16(19)11-5-7-12(18)8-6-11/h5-8,13-14,16H,3-4,9-10H2,1-2H3,(H,21,22)
• InChIKey: GSDOSNHMOWITKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-6-oxo-1-(pentan-3-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-6-oxo-1-(pentan-3-yl)piperidine-3-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-1-(1-ethylpropyl)-6-oxo-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD08056606
• PubChem SID: 162044942
• PubChem CID: 18525964

CALCULATED PROPERTIES

• Acid pKa: 4.4071965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5490334
• LogD (pH = 7.4): 0.7915406
• Log P: 3.674
• Molar Refractivity: 85.1445 cm^3
• Polarizability: 33.46216 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%