1,3-bis(2-ethylpiperidin-1-yl)propane-1,3-dione

• ChemBase ID: 229188
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: C(=O)(CC(=O)N1C(CC)CCCC1)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)CC(=O)N1CCCCC1CC
• InChI: InChI=1S/C17H30N2O2/c1-3-14-9-5-7-11-18(14)16(20)13-17(21)19-12-8-6-10-15(19)4-2/h14-15H,3-13H2,1-2H3
• InChIKey: CCZCGKBCYVIIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-ethylpiperidin-1-yl)propane-1,3-dione
• IUPAC Traditional name: 1,3-bis(2-ethylpiperidin-1-yl)propane-1,3-dione
• Synonyms: 1,3-Bis-(2-ethyl-piperidin-1-yl)-propane-1,3-dione

Database IDs

• MDL Number: MFCD03965271
• PubChem SID: 164285098
• PubChem CID: 4404335

CALCULATED PROPERTIES

• Acid pKa: 12.583992
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5286288
• LogD (pH = 7.4): 2.528626
• Log P: 2.5286288
• Molar Refractivity: 84.3886 cm^3
• Polarizability: 32.999687 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.139

Product Information

• Purity: 95%