sodium 1-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxylate

• ChemBase ID: 34542
• Molecular Formular: C13H17N2NaO2
• Molecular Mass: 256.27605
• Monoisotopic Mass: 256.11877208
• SMILES: c1nccc(c1)CCN1CCC(CC1)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)C1CCN(CC1)CCc1ccncc1.[Na+]
• InChI: InChI=1S/C13H18N2O2.Na/c16-13(17)12-4-9-15(10-5-12)8-3-11-1-6-14-7-2-11;/h1-2,6-7,12H,3-5,8-10H2,(H,16,17);/q;+1/p-1
• InChIKey: GLWPJBBDLCEYEJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxylate
• IUPAC Traditional name: sodium 1-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxylate
• Synonyms: Sodium 1-(2-pyridin-4-ylethyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09759185
• PubChem SID: 160997849
• PubChem CID: 45156302

CALCULATED PROPERTIES

• Acid pKa: 3.787414
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7738851
• LogD (pH = 7.4): -1.6746461
• Log P: -1.6731575
• Molar Refractivity: 76.4178 cm^3
• Polarizability: 25.282307 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false