ethyl 6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-ynoate

• ChemBase ID: 211975
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H24N2O2/c1-2-22-18(21)11-4-3-6-13-20-14-7-5-10-17(20)16-9-8-12-19-15-16/h8-9,12,15,17H,2,4-5,7,10-11,13-14H2,1H3
• InChIKey: BIBIFLHHXCYPJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-ynoate
• IUPAC Traditional name: ethyl 6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-ynoate

Database IDs

• PubChem SID: 164267885
• PubChem CID: 4839529

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.38133565
• LogD (pH = 7.4): 2.129897
• Log P: 2.7432141
• Molar Refractivity: 87.7221 cm^3
• Polarizability: 33.830597 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds