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

• ChemBase ID: 691161
• Molecular Formular: C16H21ClFN3O3
• Molecular Mass: 357.8076432
• Monoisotopic Mass: 357.12554745
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C16H21ClFN3O3/c1-20(6-7-22)15(23)9-14-16(24)19-4-5-21(14)10-11-2-3-12(17)13(18)8-11/h2-3,8,14,22H,4-7,9-10H2,1H3,(H,19,24)
• InChIKey: WKFPALVBWFMFTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.748635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.11732885
• LogD (pH = 7.4): 0.25967684
• Log P: 0.26184085
• Molar Refractivity: 88.8936 cm^3
• Polarizability: 34.257378 Å^3
• Polar Surface Area: 72.88 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: -0.32
• LOG S: -2.85
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6