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

• ChemBase ID: 497727
• Molecular Formular: C17H21ClFN3O4
• Molecular Mass: 385.8177432
• Monoisotopic Mass: 385.12046207
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C17H21ClFN3O4/c1-21(10-16(24)26-2)15(23)8-14-17(25)20-5-6-22(14)9-11-3-4-12(18)13(19)7-11/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,20,25)
• InChIKey: WHURWLRUHGWPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4237051
• LogD (pH = 7.4): 0.57352084
• Log P: 0.5758202
• Molar Refractivity: 93.455 cm^3
• Polarizability: 36.29103 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -1.13
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6