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

• ChemBase ID: 230877
• Molecular Formular: C15H26N2O2
• Molecular Mass: 266.37914
• Monoisotopic Mass: 266.19942808
• SMILES: C(=O)(CC(=O)N1C(C)CCCC1)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1C(=O)CC(=O)N1CCCCC1C
• InChI: InChI=1S/C15H26N2O2/c1-12-7-3-5-9-16(12)14(18)11-15(19)17-10-6-4-8-13(17)2/h12-13H,3-11H2,1-2H3
• InChIKey: CKRRKRDDZGUIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03964645
• PubChem SID: 164286787
• PubChem CID: 3407388

CALCULATED PROPERTIES

• Acid pKa: 12.585757
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.483584
• LogD (pH = 7.4): 1.4835813
• Log P: 1.483584
• Molar Refractivity: 75.3406 cm^3
• Polarizability: 29.320707 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.081

Product Information

• Purity: 95%