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

• ChemBase ID: 14826
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1(c2ccccc2)CCN(CC1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C13H17NO2/c15-13(16)10-14-8-6-12(7-9-14)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)
• InChIKey: OAMRZYKCPQKDBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylpiperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-phenylpiperidin-1-yl)acetic acid
• Synonyms: (4-Phenyl-piperidin-1-yl)-acetic acid; (4-phenylpiperidin-1-yl)acetic acid

Database IDs

• CAS Number: 799266-57-2
• MDL Number: MFCD04038699
• PubChem SID: 160978133
• PubChem CID: 1089052

CALCULATED PROPERTIES

• Acid pKa: 1.8739969
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7906695
• LogD (pH = 7.4): -0.79166144
• Log P: -0.79064083
• Molar Refractivity: 62.8583 cm^3
• Polarizability: 24.44755 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false