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

• ChemBase ID: 185977
• Molecular Formular: C13H16N2
• Molecular Mass: 200.27954
• Monoisotopic Mass: 200.13134852
• SMILES: N1(C(c2cnccc2)CCCC1)CC#C
• Canonical SMILES: C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C13H16N2/c1-2-9-15-10-4-3-7-13(15)12-6-5-8-14-11-12/h1,5-6,8,11,13H,3-4,7,9-10H2
• InChIKey: KYMRYIRSWDUKBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241887
• PubChem CID: 579064

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.53938866
• LogD (pH = 7.4): 1.2113079
• Log P: 1.8351864
• Molar Refractivity: 61.8362 cm^3
• Polarizability: 23.882383 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds