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

• ChemBase ID: 427997
• Molecular Formular: C17H23ClFN3O2S
• Molecular Mass: 387.8998232
• Monoisotopic Mass: 387.11835389
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCSC)Cc1c(F)cccc1Cl
• Canonical SMILES: CSCCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H23ClFN3O2S/c1-25-9-3-6-20-16(23)10-15-17(24)21-7-8-22(15)11-12-13(18)4-2-5-14(12)19/h2,4-5,15H,3,6-11H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ITSJHXGRUPHQGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6484526
• LogD (pH = 7.4): 1.7352695
• Log P: 1.7365031
• Molar Refractivity: 99.5419 cm^3
• Polarizability: 38.461002 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -2.02
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7