1-benzoyl-4-ethylpiperidine-4-carboxylic acid

• ChemBase ID: 249007
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)CC)c1ccccc1
• Canonical SMILES: CCC1(CCN(CC1)C(=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C15H19NO3/c1-2-15(14(18)19)8-10-16(11-9-15)13(17)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,19)
• InChIKey: DVILJYNASZUKRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-ethylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-4-ethylpiperidine-4-carboxylic acid
• Synonyms: 1-benzoyl-4-ethylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD18589614
• PubChem SID: 164304917
• PubChem CID: 63124902

CALCULATED PROPERTIES

• Acid pKa: 4.2350054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0592958
• LogD (pH = 7.4): -0.66441935
• Log P: 2.3449318
• Molar Refractivity: 72.4137 cm^3
• Polarizability: 27.685387 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.331

Product Information

• Purity: 95%