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

• ChemBase编号: 690231
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C17H23F2N3O3/c1-21(8-9-25-2)15(23)10-14-17(24)20-6-7-22(14)11-12-4-3-5-13(18)16(12)19/h3-5,14H,6-11H2,1-2H3,(H,20,24)
• InChIKey: FUBPDBFCBKGDJA-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)-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methoxyethyl)-N-methylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-methoxyethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.828883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3010507
• LogD (pH = 7.4): 0.44149634
• Log P: 0.44362462
• 摩尔折射率: 89.0564 cm^3
• 极化性: 33.949337 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.92
• LOG S: -0.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6