5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl acetate

• ChemBase ID: 194033
• Molecular Formular: C17H22N2O2
• Molecular Mass: 286.36878
• Monoisotopic Mass: 286.16812795
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCOC(=O)C
• Canonical SMILES: CC(=O)OCCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H22N2O2/c1-15(20)21-13-6-2-4-11-19-12-5-3-9-17(19)16-8-7-10-18-14-16/h7-8,10,14,17H,3,5-6,9,11-13H2,1H3
• InChIKey: SDVHQAJDMWWMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl acetate
• IUPAC Traditional name: 5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl acetate

Database IDs

• PubChem SID: 164249943
• PubChem CID: 3831303

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08189378
• LogD (pH = 7.4): 1.6296295
• Log P: 2.120632
• Molar Refractivity: 83.0182 cm^3
• Polarizability: 31.98821 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds