1-(piperidin-4-yl)-1,3-diazinan-2-one

• ChemBase ID: 112941
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: C1(=O)N(C2CCNCC2)CCCN1
• Canonical SMILES: O=C1NCCCN1C1CCNCC1
• InChI: InChI=1S/C9H17N3O/c13-9-11-4-1-7-12(9)8-2-5-10-6-3-8/h8,10H,1-7H2,(H,11,13)
• InChIKey: WQEZNOIZYDJGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)-1,3-diazinan-2-one
• IUPAC Traditional name: 1-(piperidin-4-yl)-1,3-diazinan-2-one
• Synonyms: 1-(piperidin-4-yl)-1,3-diazinan-2-one

Database IDs

• CAS Number: 61220-36-8
• MDL Number: MFCD16066341
• PubChem SID: 162097792
• PubChem CID: 15572666

CALCULATED PROPERTIES

• Acid pKa: 14.418937
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.380774
• LogD (pH = 7.4): -3.695823
• Log P: -1.1606127
• Molar Refractivity: 50.8855 cm^3
• Polarizability: 19.729588 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 198 °C

Product Information

• Purity: >95%