N-(2-acetamidoethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 865478
• Molecular Formular: C18H25FN4O4
• Molecular Mass: 380.4139032
• Monoisotopic Mass: 380.18598352
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCNC(=O)C)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCCNC(=O)C
• InChI: InChI=1S/C18H25FN4O4/c1-12(24)20-5-6-21-17(25)10-16-18(26)22-7-8-23(16)11-13-3-4-14(27-2)9-15(13)19/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)
• InChIKey: GRFZENICBURAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetamidoethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2-acetamidoethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[2-(acetylamino)ethyl]-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.092694
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2397002
• LogD (pH = 7.4): -1.0153555
• Log P: -1.0115863
• Molar Refractivity: 96.7566 cm^3
• Polarizability: 37.29669 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.63
• LOG S: -1.89
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8