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

• ChemBase ID: 831102
• Molecular Formular: C19H23ClFN5O2
• Molecular Mass: 407.8696232
• Monoisotopic Mass: 407.1524309
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCn1c(ncc1)C)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1c(F)cccc1Cl)NCCn1ccnc1C
• InChI: InChI=1S/C19H23ClFN5O2/c1-13-22-5-8-25(13)9-6-23-18(27)11-17-19(28)24-7-10-26(17)12-14-15(20)3-2-4-16(14)21/h2-5,8,17H,6-7,9-12H2,1H3,(H,23,27)(H,24,28)
• InChIKey: LPXHVIRCPLMBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.636624
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34149522
• LogD (pH = 7.4): 0.51564693
• Log P: 0.75825846
• Molar Refractivity: 104.0858 cm^3
• Polarizability: 39.91584 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -2.43
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7