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

• ChemBase ID: 282773
• Molecular Formular: C9H18ClN3O
• Molecular Mass: 219.71172
• Monoisotopic Mass: 219.11383989
• SMILES: C1(=O)N(C2CCNCC2)CCCN1.Cl
• Canonical SMILES: O=C1NCCCN1C1CCNCC1.Cl
• InChI: InChI=1S/C9H17N3O.ClH/c13-9-11-4-1-7-12(9)8-2-5-10-6-3-8;/h8,10H,1-7H2,(H,11,13);1H
• InChIKey: DBGMNTFYICZWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20441665
• PubChem SID: 180668304
• PubChem CID: 54595510

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: 206 - 208°C
• Hydrophobicity(logP): -0.815

Product Information

• Purity: 95%