3-({5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl}oxy)propanenitrile

• ChemBase ID: 206360
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCOCCC#N
• Canonical SMILES: N#CCCOCCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H23N3O/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17/h6,8,11,16,18H,2,4-5,7,9,12-15H2
• InChIKey: WFOPXJCHESDCGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl}oxy)propanenitrile
• IUPAC Traditional name: 3-({5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl}oxy)propanenitrile

Database IDs

• PubChem SID: 164262270
• PubChem CID: 3725824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.10700239
• LogD (pH = 7.4): 1.6045363
• Log P: 2.095578
• Molar Refractivity: 88.3812 cm^3
• Polarizability: 33.60144 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