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

• ChemBase编号: 453053
• 分子式: C14H17F2N3O2
• 平均质量: 297.3004864
• 单一同位素质量: 297.12888324
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CNC(=O)CC1N(Cc2cccc(c2F)F)CCNC1=O
• InChI: InChI=1S/C14H17F2N3O2/c1-17-12(20)7-11-14(21)18-5-6-19(11)8-9-3-2-4-10(15)13(9)16/h2-4,11H,5-8H2,1H3,(H,17,20)(H,18,21)
• InChIKey: QFGRPIXSUFJCSG-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-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.621606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.13137951
• LogD (pH = 7.4): 0.26491168
• Log P: 0.26692405
• 摩尔折射率: 73.1162 cm^3
• 极化性: 27.73588 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.11
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4