3-[1-(7-methyloct-2-yn-1-yl)piperidin-2-yl]pyridine

• ChemBase ID: 213438
• Molecular Formular: C19H28N2
• Molecular Mass: 284.43902
• Monoisotopic Mass: 284.22524891
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCCC(C)C
• Canonical SMILES: CC(CCCC#CCN1CCCCC1c1cccnc1)C
• InChI: InChI=1S/C19H28N2/c1-17(2)10-5-3-4-7-14-21-15-8-6-12-19(21)18-11-9-13-20-16-18/h9,11,13,16-17,19H,3,5-6,8,10,12,14-15H2,1-2H3
• InChIKey: FALZIPIZZJECMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(7-methyloct-2-yn-1-yl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 3-[1-(7-methyloct-2-yn-1-yl)piperidin-2-yl]pyridine

Database IDs

• PubChem SID: 164269348
• PubChem CID: 4967299

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4035585
• LogD (pH = 7.4): 4.1466713
• Log P: 4.7369103
• Molar Refractivity: 90.2896 cm^3
• Polarizability: 34.961143 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