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

• ChemBase编号: 855740
• 分子式: C15H19F2N3O2
• 平均质量: 311.3270664
• 单一同位素质量: 311.1445333
• SMILES: C(C1N(Cc2c(c(F)ccc2)F)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)CC1N(CCNC1=O)Cc1cccc(c1F)F)C
• InChI: InChI=1S/C15H19F2N3O2/c1-19(2)13(21)8-12-15(22)18-6-7-20(12)9-10-4-3-5-11(16)14(10)17/h3-5,12H,6-9H2,1-2H3,(H,18,22)
• InChIKey: JLKYRETVFYLNOM-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,N-dimethylacetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N,N-dimethylacetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 12.723815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3361634
• LogD (pH = 7.4): 0.4882586
• Log P: 0.4906001
• 摩尔折射率: 78.0129 cm^3
• 极化性: 29.556572 Å^3
• 极化表面积: 52.65 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: 1
• Log P: -0.74
• LOG S: -2.15
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4