4-(piperidin-4-yl)benzonitrile

• ChemBase ID: 800958
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c1(ccc(cc1)C1CCNCC1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)C1CCNCC1
• InChI: InChI=1S/C12H14N2/c13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12/h1-4,12,14H,5-8H2
• InChIKey: WIAZPDPJRACUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-4-yl)benzonitrile
• IUPAC Traditional name: 4-(piperidin-4-yl)benzonitrile
• Synonyms: 4-Piperidin-4-yl-benzonitrile

Database IDs

• CAS Number: 149554-06-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2867477
• LogD (pH = 7.4): -0.6173188
• Log P: 1.9344069
• Molar Refractivity: 57.2006 cm^3
• Polarizability: 22.107038 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%