2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-(2-hydroxyethyl)acetamide

• ChemBase ID: 533810
• Molecular Formular: C17H23ClFN3O3
• Molecular Mass: 371.8342232
• Monoisotopic Mass: 371.14119751
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)CC
• InChI: InChI=1S/C17H23ClFN3O3/c1-2-21(7-8-23)16(24)10-15-17(25)20-5-6-22(15)11-12-3-4-13(18)14(19)9-12/h3-4,9,15,23H,2,5-8,10-11H2,1H3,(H,20,25)
• InChIKey: SRDZWGYMYSFPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.823911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4818916
• LogD (pH = 7.4): 0.61662143
• Log P: 0.6186488
• Molar Refractivity: 93.6422 cm^3
• Polarizability: 36.08235 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.41
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7