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

• ChemBase编号: 432601
• 分子式: C15H19F2N3O2
• 平均质量: 311.3270664
• 单一同位素质量: 311.1445333
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1c(c(F)ccc1)F
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C15H19F2N3O2/c1-2-18-13(21)8-12-15(22)19-6-7-20(12)9-10-4-3-5-11(16)14(10)17/h3-5,12H,2,6-9H2,1H3,(H,18,21)(H,19,22)
• InChIKey: QBMUEGRQLMKVOT-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-ethylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 12.711606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5003271
• LogD (pH = 7.4): 0.6219286
• Log P: 0.62373203
• 摩尔折射率: 77.8648 cm^3
• 极化性: 29.556572 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.66
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5