methyl 4-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate

• ChemBase ID: 371366
• Molecular Formular: C18H23F2N3O4
• Molecular Mass: 383.3897264
• Monoisotopic Mass: 383.16566267
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC(=O)OC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COC(=O)CCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C18H23F2N3O4/c1-27-16(25)6-3-7-21-15(24)10-14-18(26)22-8-9-23(14)11-12-4-2-5-13(19)17(12)20/h2,4-5,14H,3,6-11H2,1H3,(H,21,24)(H,22,26)
• InChIKey: LTEMPYCHSUJWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• IUPAC Traditional name: methyl 4-(2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamido)butanoate
• Synonyms: methyl 4-({[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]acetyl}amino)butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.652565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29307026
• LogD (pH = 7.4): 0.4146713
• Log P: 0.41647536
• Molar Refractivity: 93.4243 cm^3
• Polarizability: 35.917618 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: 1.96
• LOG S: -1.91
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8