3-azaniumyl-1-benzyl-4-oxopiperidin-1-ium dichloride

• ChemBase ID: 802552
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C1(=O)CC[NH+](CC1[NH3+])Cc1ccccc1.[Cl-].[Cl-]
• Canonical SMILES: O=C1CC[NH+](CC1[NH3+])Cc1ccccc1.[Cl-].[Cl-]
• InChI: InChI=1S/C12H16N2O.2ClH/c13-11-9-14(7-6-12(11)15)8-10-4-2-1-3-5-10;;/h1-5,11H,6-9,13H2;2*1H
• InChIKey: MBOLPNWPFAGRJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-azaniumyl-1-benzyl-4-oxopiperidin-1-ium dichloride
• IUPAC Traditional name: 3-ammonio-1-benzyl-4-oxopiperidin-1-ium dichloride
• Synonyms: 3-AMMONIO-1-BENZYL-4-OXOPIPERIDINIUM DICHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.559813
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.7774379
• LogD (pH = 7.4): 0.78846735
• Log P: 1.0755657
• Molar Refractivity: 82.3815 cm^3
• Polarizability: 23.639795 Å^3
• Polar Surface Area: 49.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%