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

• ChemBase ID: 190838
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCOCCC#N
• Canonical SMILES: N#CCCOCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H21N3O/c18-9-6-14-21-13-4-3-12-20-11-2-1-8-17(20)16-7-5-10-19-15-16/h5,7,10,15,17H,1-2,6,8,11-14H2
• InChIKey: IHCHCZPQZATNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246748
• PubChem CID: 5226096

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.30260634
• LogD (pH = 7.4): 1.3797936
• Log P: 1.8069167
• Molar Refractivity: 83.6262 cm^3
• Polarizability: 31.75856 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds