3-(piperidin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 115926
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: N1(C(=O)NCC1=O)CC1CCNCC1
• Canonical SMILES: O=C1NCC(=O)N1CC1CCNCC1
• InChI: InChI=1S/C9H15N3O2/c13-8-5-11-9(14)12(8)6-7-1-3-10-4-2-7/h7,10H,1-6H2,(H,11,14)
• InChIKey: KNQOLXJWEVCHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(piperidin-4-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 3-(piperidin-4-ylmethyl)imidazolidine-2,4-dione hydrocloride

Database IDs

• PubChem SID: 162106986
• PubChem CID: 51606474

CALCULATED PROPERTIES

• Acid pKa: 12.52543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3434486
• LogD (pH = 7.4): -3.675758
• Log P: -1.1221855
• Molar Refractivity: 50.9172 cm^3
• Polarizability: 19.84267 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.689

Product Information

• Purity: 95%
• Salt Data: HCl