1-[2-(4-bromophenyl)acetyl]piperidine-3-carboxylic acid

• ChemBase ID: 257801
• Molecular Formular: C14H16BrNO3
• Molecular Mass: 326.18574
• Monoisotopic Mass: 325.03135538
• SMILES: N1(C(=O)Cc2ccc(Br)cc2)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Cc1ccc(cc1)Br
• InChI: InChI=1S/C14H16BrNO3/c15-12-5-3-10(4-6-12)8-13(17)16-7-1-2-11(9-16)14(18)19/h3-6,11H,1-2,7-9H2,(H,18,19)
• InChIKey: WPITVYXHIBXTPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-bromophenyl)acetyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-bromophenyl)acetyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(4-bromophenyl)acetyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09733803
• PubChem SID: 164313711
• PubChem CID: 16787044

CALCULATED PROPERTIES

• Acid pKa: 4.260003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9871025
• LogD (pH = 7.4): -0.7425728
• Log P: 2.2491744
• Molar Refractivity: 74.8319 cm^3
• Polarizability: 28.921482 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%