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

• ChemBase ID: 17766
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: C1(Cc2ccccc2)CCN(CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H19NO2/c16-14(17)11-15-8-6-13(7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
• InChIKey: HJVANSUYXOOKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-benzylpiperidin-1-yl)acetic acid
• Synonyms: (4-Benzyl-piperidin-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186543
• PubChem SID: 160981073
• PubChem CID: 6494458

CALCULATED PROPERTIES

• Acid pKa: 1.8150256
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34617457
• LogD (pH = 7.4): -0.34720203
• Log P: -0.34615403
• Molar Refractivity: 67.4593 cm^3
• Polarizability: 26.290764 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false