2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide

• ChemBase ID: 412013
• Molecular Formular: C23H28FN3O4
• Molecular Mass: 429.4845232
• Monoisotopic Mass: 429.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(F)cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C23H28FN3O4/c1-30-20-8-5-17(13-21(20)31-2)15-27-12-11-26-23(29)19(27)14-22(28)25-10-9-16-3-6-18(24)7-4-16/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,25,28)(H,26,29)
• InChIKey: VLMCYYNUKMWMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(4-fluorophenyl)ethyl]acetamide
• Synonyms: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(4-fluorophenyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.661344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3158414
• LogD (pH = 7.4): 1.8100955
• Log P: 1.8220139
• Molar Refractivity: 115.1938 cm^3
• Polarizability: 44.43204 Å^3
• Polar Surface Area: 79.9 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: 2.8
• LOG S: -2.35
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7