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

• ChemBase ID: 192865
• Molecular Formular: C13H17N3
• Molecular Mass: 215.29418
• Monoisotopic Mass: 215.14224756
• SMILES: N1(C(c2cnccc2)CCCC1)CCC#N
• Canonical SMILES: N#CCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C13H17N3/c14-7-4-10-16-9-2-1-6-13(16)12-5-3-8-15-11-12/h3,5,8,11,13H,1-2,4,6,9-10H2
• InChIKey: YGTWBSGWPZULFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248775
• PubChem CID: 4370490

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25196755
• LogD (pH = 7.4): 1.3166695
• Log P: 1.3800483
• Molar Refractivity: 64.0193 cm^3
• Polarizability: 24.802755 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds