N-[(2,6-difluorophenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 592989
• 分子式: C18H25F2N3O2
• 平均质量: 353.4068064
• 单一同位素质量: 353.1914835
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(F)cccc1F)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCc1c(F)cccc1F
• InChI: InChI=1S/C18H25F2N3O2/c1-18(2,3)11-23-8-7-21-17(25)15(23)9-16(24)22-10-12-13(19)5-4-6-14(12)20/h4-6,15H,7-11H2,1-3H3,(H,21,25)(H,22,24)
• InChIKey: WRAUXFYKCDDRQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-(2,6-difluorobenzyl)-2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.898942
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19080935
• LogD (pH = 7.4): 1.6777864
• Log P: 1.8892281
• 摩尔折射率: 91.2585 cm^3
• 极化性: 35.034035 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -1.44
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6