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

• ChemBase编号: 597468
• 分子式: C20H30F2N4O2
• 平均质量: 396.4746064
• 单一同位素质量: 396.23368266
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC(CN(C)C)(C)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: CN(CC(CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)(C)C)C
• InChI: InChI=1S/C20H30F2N4O2/c1-20(2,13-25(3)4)12-24-17(27)10-16-19(28)23-8-9-26(16)11-14-6-5-7-15(21)18(14)22/h5-7,16H,8-13H2,1-4H3,(H,23,28)(H,24,27)
• InChIKey: RVIVFCTYSOMOJC-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-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.869926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.137159
• LogD (pH = 7.4): -0.5979862
• Log P: 1.3172034
• 摩尔折射率: 104.76 cm^3
• 极化性: 40.220512 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -0.71
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7