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

• ChemBase ID: 190979
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCOC
• Canonical SMILES: COCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C15H20N2O/c1-18-12-5-4-11-17-10-3-2-8-15(17)14-7-6-9-16-13-14/h6-7,9,13,15H,2-3,8,10-12H2,1H3
• InChIKey: JDJGEVXRUBNJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246889
• PubChem CID: 5150007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07559293
• LogD (pH = 7.4): 1.6068214
• Log P: 2.0339718
• Molar Refractivity: 73.8629 cm^3
• Polarizability: 28.24005 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds