6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 122741
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(c2ncc(C(=O)O)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C12H17N3O2/c1-2-14-5-7-15(8-6-14)11-4-3-10(9-13-11)12(16)17/h3-4,9H,2,5-8H2,1H3,(H,16,17)
• InChIKey: OYRHWCADEHSTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(4-ethylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(4-ethylpiperazin-1-yl)nicotinic acid

Database IDs

• PubChem SID: 162217094
• PubChem CID: 15462628

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -1.5060413
• LogD (pH = 7.4): -1.4847606
• Log P: -1.4207101
• Molar Refractivity: 66.6981 cm^3
• Polarizability: 24.75534 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 1.7881483
• H Acceptors: 5