1-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one

• ChemBase ID: 573062
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ncccn1)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c26-18-13-17(16-5-2-1-3-6-16)14-25(18)15-19(27)23-9-11-24(12-10-23)20-21-7-4-8-22-20/h1-8,17H,9-15H2
• InChIKey: BOANOUSZMATORQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-4-phenylpyrrolidin-2-one
• Synonyms: 1-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-4-phenylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.452429
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7526323
• LogD (pH = 7.4): 0.7547251
• Log P: 0.75475186
• Molar Refractivity: 102.5803 cm^3
• Polarizability: 38.65922 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -3.23
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4