4-(piperidin-1-yl)benzonitrile

• ChemBase ID: 90556
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: N1(c2ccc(cc2)C#N)CCCCC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCCCC1
• InChI: InChI=1S/C12H14N2/c13-10-11-4-6-12(7-5-11)14-8-2-1-3-9-14/h4-7H,1-3,8-9H2
• InChIKey: ZEPXHFFGXQFUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(piperidin-1-yl)benzonitrile
• Synonyms: 4-(Piperidin-1-yl)benzonitrile 97%; 4-piperidin-1-ylbenzonitrile; 4-(Piperidin-1-yl)benzonitrile

Database IDs

• CAS Number: 1204-85-9
• MDL Number: MFCD02575368
• PubChem SID: 162077353
• PubChem CID: 766771

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7868233
• LogD (pH = 7.4): 2.7877402
• Log P: 2.787752
• Molar Refractivity: 58.3502 cm^3
• Polarizability: 21.788158 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%; 98%