5-chloro-6-(3-ethoxypiperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 243359
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: c1(N2CC(OCC)CCC2)ncc(C#N)cc1Cl
• Canonical SMILES: CCOC1CCCN(C1)c1ncc(cc1Cl)C#N
• InChI: InChI=1S/C13H16ClN3O/c1-2-18-11-4-3-5-17(9-11)13-12(14)6-10(7-15)8-16-13/h6,8,11H,2-5,9H2,1H3
• InChIKey: FKXZWKBHTZFBQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-(3-ethoxypiperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-6-(3-ethoxypiperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 5-chloro-6-(3-ethoxypiperidin-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD22578657
• PubChem SID: 164299269
• PubChem CID: 53574095

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6936042
• LogD (pH = 7.4): 2.6936126
• Log P: 2.6936126
• Molar Refractivity: 72.1729 cm^3
• Polarizability: 27.168356 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.219

Product Information

• Purity: 95%