4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase ID: 352315
• Molecular Formular: C19H20ClFN2O
• Molecular Mass: 346.8263032
• Monoisotopic Mass: 346.12481917
• SMILES: N1(C(=O)CN(Cc2c(F)cccc2Cl)C(C1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H20ClFN2O/c1-13-5-3-6-15(9-13)23-10-14(2)22(12-19(23)24)11-16-17(20)7-4-8-18(16)21/h3-9,14H,10-12H2,1-2H3
• InChIKey: MCJZNSUKNWTNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC Traditional name: 4-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1-(3-methylphenyl)piperazin-2-one
• Synonyms: 4-(2-chloro-6-fluorobenzyl)-5-methyl-1-(3-methylphenyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.523014
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.117415
• LogD (pH = 7.4): 4.1951256
• Log P: 4.196212
• Molar Refractivity: 94.5907 cm^3
• Polarizability: 36.257637 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.78
• LOG S: -4.96
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3