2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 562144
• Molecular Formular: C19H23ClFN5O2
• Molecular Mass: 407.8696232
• Monoisotopic Mass: 407.1524309
• SMILES: N1(C(CC(=O)N(Cc2nc(c[nH]2)C)C)C(=O)NCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C19H23ClFN5O2/c1-12-9-23-17(24-12)11-25(2)18(27)8-16-19(28)22-6-7-26(16)10-13-14(20)4-3-5-15(13)21/h3-5,9,16H,6-8,10-11H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: QKKLXMUSTMGYHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.665672
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.028118225
• LogD (pH = 7.4): 0.74175096
• Log P: 0.7624826
• Molar Refractivity: 104.0872 cm^3
• Polarizability: 39.91602 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.96
• LOG S: -1.96
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 6