2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide

• ChemBase ID: 479127
• Molecular Formular: C23H28FN3O4
• Molecular Mass: 429.4845232
• Monoisotopic Mass: 429.20638461
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(ccc(c1)F)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NCc1cc(F)ccc1C
• InChI: InChI=1S/C23H28FN3O4/c1-15-7-8-18(24)11-17(15)13-26-21(28)12-19-23(29)25-9-10-27(19)14-16-5-4-6-20(30-2)22(16)31-3/h4-8,11,19H,9-10,12-14H2,1-3H3,(H,25,29)(H,26,28)
• InChIKey: KMAALJKEGYCADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-2-methylphenyl)methyl]acetamide
• Synonyms: 2-[1-(2,3-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-(5-fluoro-2-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.345503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6296048
• LogD (pH = 7.4): 2.03803
• Log P: 2.0467741
• Molar Refractivity: 115.48 cm^3
• Polarizability: 44.35533 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.07
• LOG S: -1.81
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6