1-(3-chlorophenyl)-4-cyclobutanecarbonylpiperazin-2-one

• ChemBase ID: 323222
• Molecular Formular: C15H17ClN2O2
• Molecular Mass: 292.76068
• Monoisotopic Mass: 292.09785547
• SMILES: N1(C(=O)CN(C(=O)C2CCC2)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)C1CCC1
• InChI: InChI=1S/C15H17ClN2O2/c16-12-5-2-6-13(9-12)18-8-7-17(10-14(18)19)15(20)11-3-1-4-11/h2,5-6,9,11H,1,3-4,7-8,10H2
• InChIKey: BWRMBVUZTUDLSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-cyclobutanecarbonylpiperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-cyclobutanecarbonylpiperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-(cyclobutylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.29935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8502996
• LogD (pH = 7.4): 1.8502997
• Log P: 1.8502997
• Molar Refractivity: 76.5731 cm^3
• Polarizability: 29.745691 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: 2.11
• LOG S: -3.14
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2