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

• ChemBase编号: 417107
• 分子式: C23H27F2N3O3
• 平均质量: 431.4755864
• 单一同位素质量: 431.20204818
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCOc1ccc(cc1)C)C)Cc1cccc(c1F)F
• InChI: InChI=1S/C23H27F2N3O3/c1-16-6-8-18(9-7-16)31-13-12-27(2)21(29)14-20-23(30)26-10-11-28(20)15-17-4-3-5-19(24)22(17)25/h3-9,20H,10-15H2,1-2H3,(H,26,30)
• InChIKey: PXODAGOJRKGWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.667861
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5054953
• LogD (pH = 7.4): 2.6459394
• Log P: 2.648071
• 摩尔折射率: 113.6063 cm^3
• 极化性: 43.364357 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 4.36
• LOG S: -2.02
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8