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

• ChemBase ID: 124706
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: C(=O)(c1ccc(CN2CCN(CO)CC2)cc1)O
• Canonical SMILES: OCN1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H18N2O3/c16-10-15-7-5-14(6-8-15)9-11-1-3-12(4-2-11)13(17)18/h1-4,16H,5-10H2,(H,17,18)
• InChIKey: SMTZQIVLLAZMAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219059
• PubChem CID: 30490905

CALCULATED PROPERTIES

• Acid pKa: 3.6889322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8565081
• LogD (pH = 7.4): -1.9743434
• Log P: -1.8568029
• Molar Refractivity: 69.0088 cm^3
• Polarizability: 26.648575 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true