1-(4-methylphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one

• ChemBase ID: 474672
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: C1(C(C1C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C)(C)C)(C)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)C1C(C1(C)C)(C)C
• InChI: InChI=1S/C19H26N2O2/c1-13-6-8-14(9-7-13)21-11-10-20(12-15(21)22)17(23)16-18(2,3)19(16,4)5/h6-9,16H,10-12H2,1-5H3
• InChIKey: FEGUXRWAWWKDMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-methylphenyl)-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperazin-2-one
• Synonyms: 1-(4-methylphenyl)-4-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.305666
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4892397
• LogD (pH = 7.4): 2.4892402
• Log P: 2.4892402
• Molar Refractivity: 90.2559 cm^3
• Polarizability: 35.136227 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -4.35
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2