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

• ChemBase ID: 203828
• Molecular Formular: C16H22N2
• Molecular Mass: 242.35928
• Monoisotopic Mass: 242.17829871
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CCCC
• Canonical SMILES: CCCC#CCN1CCCC[C@H]1c1cccnc1
• InChI: InChI=1S/C16H22N2/c1-2-3-4-6-12-18-13-7-5-10-16(18)15-9-8-11-17-14-15/h8-9,11,14,16H,2-3,5,7,10,12-13H2,1H3/t16-/m0/s1
• InChIKey: XAKLHBLBUIGDMX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259738
• PubChem CID: 5294683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2273753
• LogD (pH = 7.4): 2.9704936
• Log P: 3.5607538
• Molar Refractivity: 76.539 cm^3
• Polarizability: 29.421444 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds