4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl acetate

• ChemBase ID: 205265
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCOC(=O)C
• Canonical SMILES: CC(=O)OCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C16H20N2O2/c1-14(19)20-12-5-4-11-18-10-3-2-8-16(18)15-7-6-9-17-13-15/h6-7,9,13,16H,2-3,8,10-12H2,1H3
• InChIKey: AEKQCPMDROQBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl acetate
• IUPAC Traditional name: 4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl acetate

Database IDs

• PubChem SID: 164261175
• PubChem CID: 3566295

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3060483
• LogD (pH = 7.4): 1.3858628
• Log P: 1.8319707
• Molar Refractivity: 78.2632 cm^3
• Polarizability: 30.146334 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds