2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate

• ChemBase ID: 194522
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OC(=O)C)(C)C
• Canonical SMILES: CC(=O)OC(C#CCN1CCCCC1c1cccnc1)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-15(21)22-18(2,3)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17H,4-5,9,12-13H2,1-3H3
• InChIKey: GNWAMRKWTSNQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate
• IUPAC Traditional name: 2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-yl acetate

Database IDs

• PubChem SID: 164250432
• PubChem CID: 3815771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35840622
• LogD (pH = 7.4): 2.0606618
• Log P: 2.5291224
• Molar Refractivity: 87.3202 cm^3
• Polarizability: 33.830597 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds