2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide

• ChemBase ID: 581893
• Molecular Formular: C22H25ClFN3O2
• Molecular Mass: 417.9042032
• Monoisotopic Mass: 417.16193296
• SMILES: N1(C(CC(=O)N(CCc2ccccc2)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)CCc1ccccc1
• InChI: InChI=1S/C22H25ClFN3O2/c1-26(12-10-16-6-3-2-4-7-16)21(28)14-20-22(29)25-11-13-27(20)15-17-18(23)8-5-9-19(17)24/h2-9,20H,10-15H2,1H3,(H,25,29)
• InChIKey: UFONWIKMRYPYEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2-phenylethyl)acetamide
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2-phenylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.892846
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8607464
• LogD (pH = 7.4): 2.9635897
• Log P: 2.9650772
• Molar Refractivity: 111.9689 cm^3
• Polarizability: 43.100075 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.24
• LOG S: -2.59
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7