2-({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}sulfanyl)pyridine-3-carboxylic acid

• ChemBase ID: 118671
• Molecular Formular: C17H18N4O3S
• Molecular Mass: 358.41482
• Monoisotopic Mass: 358.10996146
• SMILES: c1(c(SCC(=O)N2CCN(c3ncccc3)CC2)nccc1)C(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccn1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C17H18N4O3S/c22-15(12-25-16-13(17(23)24)4-3-7-19-16)21-10-8-20(9-11-21)14-5-1-2-6-18-14/h1-7H,8-12H2,(H,23,24)
• InChIKey: LVNIOHIHFRCMRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}sulfanyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-({2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl]ethyl}sulfanyl)pyridine-3-carboxylic acid
• Synonyms: 2-{[2-Oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]thio}nicotinic acid

Database IDs

• MDL Number: MFCD06810163
• PubChem SID: 162099199
• PubChem CID: 4755016

CALCULATED PROPERTIES

• Acid pKa: 3.6905315
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.17045848
• LogD (pH = 7.4): -1.0914203
• Log P: -0.13225469
• Molar Refractivity: 96.7827 cm^3
• Polarizability: 36.23231 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.022

Product Information

• Purity: 95+%