3-[(2S)-1-(oct-2-yn-1-yl)piperidin-2-yl]pyridine

• ChemBase ID: 202906
• Molecular Formular: C18H26N2
• Molecular Mass: 270.41244
• Monoisotopic Mass: 270.20959884
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CCCCCC
• Canonical SMILES: CCCCCC#CCN1CCCC[C@H]1c1cccnc1
• InChI: InChI=1S/C18H26N2/c1-2-3-4-5-6-8-14-20-15-9-7-12-18(20)17-11-10-13-19-16-17/h10-11,13,16,18H,2-5,7,9,12,14-15H2,1H3/t18-/m0/s1
• InChIKey: LFGKVBBGXRWEQI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-1-(oct-2-yn-1-yl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[(2S)-1-(oct-2-yn-1-yl)piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164258816
• PubChem CID: 5294245

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.116539
• LogD (pH = 7.4): 3.8596518
• Log P: 4.449891
• Molar Refractivity: 85.741 cm^3
• Polarizability: 33.114525 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds