4-cyclopropanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase ID: 577081
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: N1(C(=O)C2CC2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)C1CC1)c1ccc(cc1)C
• InChI: InChI=1S/C16H20N2O2/c1-11-3-7-14(8-4-11)18-9-12(2)17(10-15(18)19)16(20)13-5-6-13/h3-4,7-8,12-13H,5-6,9-10H2,1-2H3
• InChIKey: QYSKWBNPCPJHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-cyclopropanecarbonyl-5-methyl-1-(4-methylphenyl)piperazin-2-one
• Synonyms: 4-(cyclopropylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.294066
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7316827
• LogD (pH = 7.4): 1.7316828
• Log P: 1.7316828
• Molar Refractivity: 76.6273 cm^3
• Polarizability: 29.6138 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: 1.77
• LOG S: -2.7
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2