2-[2-(pyridin-3-yl)piperidin-1-yl]acetonitrile

• ChemBase ID: 181763
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(C(c2cnccc2)CCCC1)CC#N
• Canonical SMILES: N#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C12H15N3/c13-6-9-15-8-2-1-5-12(15)11-4-3-7-14-10-11/h3-4,7,10,12H,1-2,5,8-9H2
• InChIKey: PUVGBKOHDJUFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-3-yl)piperidin-1-yl]acetonitrile
• IUPAC Traditional name: 2-[2-(pyridin-3-yl)piperidin-1-yl]acetonitrile

Database IDs

• PubChem SID: 164237673
• PubChem CID: 3092852

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0185676
• LogD (pH = 7.4): 1.1412355
• Log P: 1.1430355
• Molar Refractivity: 59.3199 cm^3
• Polarizability: 22.958523 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds