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

• ChemBase ID: 823699
• Molecular Formular: C16H21ClFN3O3
• Molecular Mass: 357.8076432
• Monoisotopic Mass: 357.12554745
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H21ClFN3O3/c1-24-7-5-19-15(22)9-14-16(23)20-4-6-21(14)10-11-2-3-12(17)13(18)8-11/h2-3,8,14H,4-7,9-10H2,1H3,(H,19,22)(H,20,23)
• InChIKey: FVBMTYUPMLNVEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.733997
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5585729
• LogD (pH = 7.4): 0.6795004
• Log P: 0.6812913
• Molar Refractivity: 88.7481 cm^3
• Polarizability: 34.32571 Å^3
• Polar Surface Area: 70.67 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: 0.23
• LOG S: -3.31
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7