benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate

• ChemBase ID: 54854
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: C1(=O)N(C2CCN(C(=O)OCc3ccccc3)CC2)CCCN1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCNC1=O)OCc1ccccc1
• InChI: InChI=1S/C17H23N3O3/c21-16-18-9-4-10-20(16)15-7-11-19(12-8-15)17(22)23-13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2,(H,18,21)
• InChIKey: VFFLTVRGXRGMBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
• Synonyms: Benzyl 4-(2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate

Database IDs

• CAS Number: 164519-21-5
• MDL Number: MFCD18904312
• PubChem SID: 162059617
• PubChem CID: 22137530

CALCULATED PROPERTIES

• Acid pKa: 13.927137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7930937
• LogD (pH = 7.4): 0.79309374
• Log P: 0.79309386
• Molar Refractivity: 86.6876 cm^3
• Polarizability: 33.38938 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196 °C; 194-196°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%