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

• ChemBase编号: 672929
• 分子式: C21H23F2N3O2
• 平均质量: 387.4230264
• 单一同位素质量: 387.17583343
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(C)cccc1)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1ccccc1C
• InChI: InChI=1S/C21H23F2N3O2/c1-14-5-2-3-6-15(14)12-25-19(27)11-18-21(28)24-9-10-26(18)13-16-7-4-8-17(22)20(16)23/h2-8,18H,9-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: FZLFDCYNABRHHR-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-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(2-methylphenyl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.911717
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3761976
• LogD (pH = 7.4): 2.5029318
• Log P: 2.5048187
• 摩尔折射率: 102.77 cm^3
• 极化性: 38.985703 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.48
• LOG S: -2.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6