1-methyl-4-(2-oxo-1-phenylpyrrolidine-3-carbonyl)piperazin-2-one

• ChemBase ID: 353047
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C1(=O)C(C(=O)N2CC(=O)N(CC2)C)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCN(C(=O)C1)C
• InChI: InChI=1S/C16H19N3O3/c1-17-9-10-18(11-14(17)20)15(21)13-7-8-19(16(13)22)12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3
• InChIKey: DVTZWZPRLNTKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-oxo-1-phenylpyrrolidine-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-methyl-4-(2-oxo-1-phenylpyrrolidine-3-carbonyl)piperazin-2-one
• Synonyms: 1-methyl-4-[(2-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.03511
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37601852
• LogD (pH = 7.4): -0.3760195
• Log P: -0.3760185
• Molar Refractivity: 80.5707 cm^3
• Polarizability: 30.933594 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.2
• LOG S: 0.18
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2