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

• ChemBase ID: 204707
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CC(OCCC#N)(CC)C
• Canonical SMILES: N#CCCOC(C#CCN1CCCC[C@H]1c1cccnc1)(CC)C
• InChI: InChI=1S/C20H27N3O/c1-3-20(2,24-16-8-12-21)11-7-15-23-14-5-4-10-19(23)18-9-6-13-22-17-18/h6,9,13,17,19H,3-5,8,10,14-16H2,1-2H3/t19-,20?/m0/s1
• InChIKey: KBFGKQRTONEQHI-XJDOXCRVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260617
• PubChem CID: 16401194

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9465405
• LogD (pH = 7.4): 2.6186416
• Log P: 3.0265908
• Molar Refractivity: 97.2072 cm^3
• Polarizability: 37.288334 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