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

• ChemBase编号: 823672
• 分子式: C16H21F2N3O3
• 平均质量: 341.3530464
• 单一同位素质量: 341.15509799
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC)Cc1c(c(F)ccc1)F
• Canonical SMILES: COCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C16H21F2N3O3/c1-24-8-6-19-14(22)9-13-16(23)20-5-7-21(13)10-11-3-2-4-12(17)15(11)18/h2-4,13H,5-10H2,1H3,(H,19,22)(H,20,23)
• InChIKey: ZIDBQJWJRQFOAP-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-methoxyethyl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.736766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.096544504
• LogD (pH = 7.4): 0.21814615
• Log P: 0.21994855
• 摩尔折射率: 84.1597 cm^3
• 极化性: 32.12808 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.56
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7