2-(piperidin-3-yl)-2-azaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 266025
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(C(=O)CC2(C1=O)CCCC2)C1CNCCC1
• Canonical SMILES: O=C1CC2(C(=O)N1C1CCCNC1)CCCC2
• InChI: InChI=1S/C13H20N2O2/c16-11-8-13(5-1-2-6-13)12(17)15(11)10-4-3-7-14-9-10/h10,14H,1-9H2
• InChIKey: WRBHNCZNGVKSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-yl)-2-azaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 2-(piperidin-3-yl)-2-azaspiro[4.4]nonane-1,3-dione
• Synonyms: 2-(piperidin-3-yl)-2-azaspiro[4.4]nonane-1,3-dione

Database IDs

• MDL Number: MFCD12410772
• PubChem SID: 164321935
• PubChem CID: 43437194

CALCULATED PROPERTIES

• Acid pKa: 19.846037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3232627
• LogD (pH = 7.4): -1.2620618
• Log P: 0.8557776
• Molar Refractivity: 63.589 cm^3
• Polarizability: 25.306276 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%