4-(pyridin-2-yl)piperidine-4-carbonitrile

• ChemBase ID: 180538
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: N1CCC(CC1)(C#N)c1ccccn1
• Canonical SMILES: N#CC1(CCNCC1)c1ccccn1
• InChI: InChI=1S/C11H13N3/c12-9-11(4-7-13-8-5-11)10-3-1-2-6-14-10/h1-3,6,13H,4-5,7-8H2
• InChIKey: VXQVGWZSCZUOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-yl)piperidine-4-carbonitrile
• IUPAC Traditional name: 4-(pyridin-2-yl)piperidine-4-carbonitrile
• Synonyms: 4-(2-Pyridyl)piperidine-4-carbonitrile

Database IDs

• CAS Number: 767263-33-2
• PubChem SID: 164236448
• PubChem CID: 53363271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.219604
• LogD (pH = 7.4): -0.7155267
• Log P: 0.7961772
• Molar Refractivity: 54.1217 cm^3
• Polarizability: 21.115355 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true