4-(5-chloro-2-methylbenzoyl)-1-phenylpiperazin-2-one

• ChemBase ID: 658076
• Molecular Formular: C18H17ClN2O2
• Molecular Mass: 328.79278
• Monoisotopic Mass: 328.09785547
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C18H17ClN2O2/c1-13-7-8-14(19)11-16(13)18(23)20-9-10-21(17(22)12-20)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
• InChIKey: WMCUHWOXTSDJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-chloro-2-methylbenzoyl)-1-phenylpiperazin-2-one
• IUPAC Traditional name: 4-(5-chloro-2-methylbenzoyl)-1-phenylpiperazin-2-one
• Synonyms: 4-(5-chloro-2-methylbenzoyl)-1-phenyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291832
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9935305
• LogD (pH = 7.4): 2.9935305
• Log P: 2.9935308
• Molar Refractivity: 90.2846 cm^3
• Polarizability: 34.224022 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: 2.42
• LOG S: -3.66
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2