3-(4-benzylpiperidin-1-yl)propanoic acid

• ChemBase ID: 18049
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: N1(CCC(=O)O)CCC(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)CCN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO2/c17-15(18)8-11-16-9-6-14(7-10-16)12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,18)
• InChIKey: ITMUQTABMZRAAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperidin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-benzylpiperidin-1-yl)propanoic acid
• Synonyms: 3-(4-Benzyl-piperidin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD07790302
• PubChem SID: 160981356
• PubChem CID: 6494457

CALCULATED PROPERTIES

• Acid pKa: 3.7534838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11546472
• LogD (pH = 7.4): -0.11060131
• Log P: -0.10983785
• Molar Refractivity: 72.1587 cm^3
• Polarizability: 28.133575 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false