3-[1-(4-methylpent-4-en-2-yn-1-yl)piperidin-2-yl]pyridine

• ChemBase ID: 213313
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(=C)C
• Canonical SMILES: CC(=C)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C16H20N2/c1-14(2)7-6-12-18-11-4-3-9-16(18)15-8-5-10-17-13-15/h5,8,10,13,16H,1,3-4,9,11-12H2,2H3
• InChIKey: HVZXGBBEWLRPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methylpent-4-en-2-yn-1-yl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(4-methylpent-4-en-2-yn-1-yl)piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164269223
• PubChem CID: 4967033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7192012
• LogD (pH = 7.4): 2.4629166
• Log P: 3.0555584
• Molar Refractivity: 76.2641 cm^3
• Polarizability: 29.187769 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds