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

• ChemBase编号: 681164
• 分子式: C16H21F2N3O2
• 平均质量: 325.3536464
• 单一同位素质量: 325.16018337
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C16H21F2N3O2/c1-3-20(2)14(22)9-13-16(23)19-7-8-21(13)10-11-5-4-6-12(17)15(11)18/h4-6,13H,3,7-10H2,1-2H3,(H,19,23)
• InChIKey: YEUUQEVAJYNNGH-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.8088875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7048335
• LogD (pH = 7.4): 0.845279
• Log P: 0.84740806
• 摩尔折射率: 82.7615 cm^3
• 极化性: 31.379715 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.03
• LOG S: -0.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4