2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 48490
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(c(C(=O)O)cccn1)N1CCN(Cc2ccccc2)CC1
• Canonical SMILES: OC(=O)c1cccnc1N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C17H19N3O2/c21-17(22)15-7-4-8-18-16(15)20-11-9-19(10-12-20)13-14-5-2-1-3-6-14/h1-8H,9-13H2,(H,21,22)
• InChIKey: AEDGEHFRJKMLTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 2-(4-Benzyl-1-piperazinyl)nicotinic acid

Database IDs

• MDL Number: MFCD07379598
• PubChem SID: 162053253
• PubChem CID: 18536294

CALCULATED PROPERTIES

• Acid pKa: 2.2219493
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.16805886
• LogD (pH = 7.4): -0.08583472
• Log P: -0.018228943
• Molar Refractivity: 86.5621 cm^3
• Polarizability: 32.492085 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false