4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 261214
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(c1ccc(CN2CCC(CC2)CO)cc1)O
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C14H19NO3/c16-10-12-5-7-15(8-6-12)9-11-1-3-13(4-2-11)14(17)18/h1-4,12,16H,5-10H2,(H,17,18)
• InChIKey: JTDPUECZOFOMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD11523770
• PubChem SID: 164317124
• PubChem CID: 43246172

CALCULATED PROPERTIES

• Acid pKa: 3.6300244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3818021
• LogD (pH = 7.4): -1.3873968
• Log P: -1.3787953
• Molar Refractivity: 70.3992 cm^3
• Polarizability: 26.958065 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.826

Product Information

• Purity: 95%