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

• ChemBase ID: 265885
• Molecular Formular: C15H22N2O6
• Molecular Mass: 326.34498
• Monoisotopic Mass: 326.14778643
• SMILES: N1(C(=O)CC2(C1=O)CCCC2)C1CNCCC1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.O=C1CC2(C(=O)N1C1CCCNC1)CCCC2
• InChI: InChI=1S/C13H20N2O2.C2H2O4/c16-11-8-13(5-1-2-6-13)12(17)15(11)10-4-3-7-14-9-10;3-1(4)2(5)6/h10,14H,1-9H2;(H,3,4)(H,5,6)
• InChIKey: IVFYEHZGRMXNNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14705871
• PubChem SID: 164321795
• PubChem CID: 47002540

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.981

Product Information

• Purity: 95%