4-hydroxy-4-methyl-7-[2-(pyridin-3-yl)piperidin-1-yl]hept-5-yn-2-one

• ChemBase ID: 213000
• Molecular Formular: C18H24N2O2
• Molecular Mass: 300.39536
• Monoisotopic Mass: 300.18377802
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(CC(=O)C)(O)C
• Canonical SMILES: CC(=O)CC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C18H24N2O2/c1-15(21)13-18(2,22)9-6-12-20-11-4-3-8-17(20)16-7-5-10-19-14-16/h5,7,10,14,17,22H,3-4,8,11-13H2,1-2H3
• InChIKey: JHQIZBXNUJVHRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-methyl-7-[2-(pyridin-3-yl)piperidin-1-yl]hept-5-yn-2-one
• IUPAC Traditional name: 4-hydroxy-4-methyl-7-[2-(pyridin-3-yl)piperidin-1-yl]hept-5-yn-2-one

Database IDs

• PubChem SID: 164268910
• PubChem CID: 4966371

CALCULATED PROPERTIES

• Acid pKa: 13.320066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5613811
• LogD (pH = 7.4): 1.6986051
• Log P: 1.7758106
• Molar Refractivity: 87.7552 cm^3
• Polarizability: 33.75752 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds