3-({6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-2-yl}oxy)propanenitrile

• ChemBase ID: 194282
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCC(OCCC#N)C
• Canonical SMILES: N#CCCOC(CC#CCN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C19H25N3O/c1-17(23-15-7-11-20)8-2-4-13-22-14-5-3-10-19(22)18-9-6-12-21-16-18/h6,9,12,16-17,19H,3,5,7-8,10,13-15H2,1H3
• InChIKey: WUQNJBRYTZCEJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-2-yl}oxy)propanenitrile
• IUPAC Traditional name: 3-({6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-2-yl}oxy)propanenitrile

Database IDs

• PubChem SID: 164250192
• PubChem CID: 3511379

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3929815
• LogD (pH = 7.4): 2.0786927
• Log P: 2.512153
• Molar Refractivity: 92.8 cm^3
• Polarizability: 35.444717 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds