3-(4-aminopiperidin-1-yl)-1-benzylpyrrolidine-2,5-dione

• ChemBase ID: 270771
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: N1(C(=O)C(CC1=O)N1CCC(CC1)N)Cc1ccccc1
• Canonical SMILES: NC1CCN(CC1)C1CC(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C16H21N3O2/c17-13-6-8-18(9-7-13)14-10-15(20)19(16(14)21)11-12-4-2-1-3-5-12/h1-5,13-14H,6-11,17H2
• InChIKey: PGPPRPRVMCERNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminopiperidin-1-yl)-1-benzylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(4-aminopiperidin-1-yl)-1-benzylpyrrolidine-2,5-dione
• Synonyms: 3-(4-aminopiperidin-1-yl)-1-benzylpyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD17976990
• PubChem SID: 164326681
• PubChem CID: 50989739

CALCULATED PROPERTIES

• Acid pKa: 16.894726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8514862
• LogD (pH = 7.4): -2.5910401
• Log P: 0.1594435
• Molar Refractivity: 80.2375 cm^3
• Polarizability: 31.61707 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%