4-(4-butylpiperidin-1-yl)butanenitrile

• ChemBase ID: 814592
• Molecular Formular: C13H24N2
• Molecular Mass: 208.34306
• Monoisotopic Mass: 208.19394878
• SMILES: C(#N)CCCN1CCC(CC1)CCCC
• Canonical SMILES: CCCCC1CCN(CC1)CCCC#N
• InChI: InChI=1S/C13H24N2/c1-2-3-6-13-7-11-15(12-8-13)10-5-4-9-14/h13H,2-8,10-12H2,1H3
• InChIKey: KKYBXEIOWOSNHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylpiperidin-1-yl)butanenitrile
• IUPAC Traditional name: 4-(4-butylpiperidin-1-yl)butanenitrile
• Synonyms: 4-(4-butylpiperidin-1-yl)butanenitrile

Database IDs

• CAS Number: 244291-78-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4118147
• LogD (pH = 7.4): 1.2344131
• Log P: 2.7228668
• Molar Refractivity: 65.0 cm^3
• Polarizability: 25.33009 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%