N-[(2,6-difluorophenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 522133
• 分子式: C22H25F2N3O3
• 平均质量: 417.4490064
• 单一同位素质量: 417.18639812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(F)cccc1F)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C22H25F2N3O3/c1-2-30-20-9-4-3-6-15(20)14-27-11-10-25-22(29)19(27)12-21(28)26-13-16-17(23)7-5-8-18(16)24/h3-9,19H,2,10-14H2,1H3,(H,25,29)(H,26,28)
• InChIKey: NFHFPCXWCZTUGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,6-difluorobenzyl)-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.801158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6471174
• LogD (pH = 7.4): 2.1770504
• Log P: 2.1905339
• 摩尔折射率: 108.9406 cm^3
• 极化性: 41.605625 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.55
• LOG S: -2.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6