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

• ChemBase编号: 821028
• 分子式: C17H23F2N3O3
• 平均质量: 355.3796264
• 单一同位素质量: 355.17074805
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: OCC(NC(=O)CC1N(CCNC1=O)Cc1cccc(c1F)F)(C)C
• InChI: InChI=1S/C17H23F2N3O3/c1-17(2,10-23)21-14(24)8-13-16(25)20-6-7-22(13)9-11-4-3-5-12(18)15(11)19/h3-5,13,23H,6-10H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: ZUXHWUGVWLEDOM-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-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.799753
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16860218
• LogD (pH = 7.4): 0.27246824
• Log P: 0.27397373
• 摩尔折射率: 88.4655 cm^3
• 极化性: 33.88138 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 1.5
• LOG S: -1.11
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6