methyl 4-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase ID: 462629
• Molecular Formular: C18H23ClFN3O4
• Molecular Mass: 399.8443232
• Monoisotopic Mass: 399.13611213
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(F)cccc1Cl
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H23ClFN3O4/c1-27-17(25)6-3-7-21-16(24)10-15-18(26)22-8-9-23(15)11-12-13(19)4-2-5-14(12)20/h2,4-5,15H,3,6-11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: LEGRODODZIQSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC Traditional name: methyl 4-(2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• Synonyms: methyl 4-({[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.653087
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7897666
• LogD (pH = 7.4): 0.8765829
• Log P: 0.8778181
• Molar Refractivity: 98.0127 cm^3
• Polarizability: 38.095364 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.6
• LOG S: -1.72
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8