2-(4-benzylpiperidin-1-yl)propanoic acid

• ChemBase ID: 272385
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(C(C(=O)O)C)CCC(Cc2ccccc2)CC1
• Canonical SMILES: CC(C(=O)O)N1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c1-12(15(17)18)16-9-7-14(8-10-16)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,18)
• InChIKey: RURDNKWWNOLVMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 2-(4-benzylpiperidin-1-yl)propanoic acid
• Synonyms: 2-(4-benzylpiperidin-1-yl)propanoic acid

Database IDs

• MDL Number: MFCD09705969
• PubChem SID: 164328295
• PubChem CID: 20986530

CALCULATED PROPERTIES

• Acid pKa: 1.8417157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22219059
• LogD (pH = 7.4): 0.22168806
• Log P: 0.22222874
• Molar Refractivity: 71.9532 cm^3
• Polarizability: 28.133575 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.518

Product Information

• Purity: 95%