4-(piperidin-4-yl)benzoic acid

• ChemBase ID: 118451
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(c1ccc(cc1)C1CCNCC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C12H15NO2/c14-12(15)11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10,13H,5-8H2,(H,14,15)
• InChIKey: XDCLOVOOEKUJBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)benzoic acid
• IUPAC Traditional name: 4-(piperidin-4-yl)benzoic acid
• Synonyms: 4-piperidin-4-ylbenzoic acid hydrochloride; 4-Piperidin-4-yl-benzoic acid

Database IDs

• CAS Number: 196204-01-0
• MDL Number: MFCD08460726
• PubChem SID: 162099082
• PubChem CID: 18002462

CALCULATED PROPERTIES

• Acid pKa: 4.169434
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7518292
• LogD (pH = 7.4): -0.73646206
• Log P: -0.73628134
• Molar Refractivity: 58.7352 cm^3
• Polarizability: 22.575958 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.841

Product Information

• Purity: 95%; 98%
• Salt Data: HCl