2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide

• ChemBase编号: 529449
• 分子式: C17H23ClFN3O3
• 平均质量: 371.8342232
• 单一同位素质量: 371.14119751
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(CO)(C)C)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: OCC(NC(=O)CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)(C)C
• InChI: InChI=1S/C17H23ClFN3O3/c1-17(2,10-23)21-15(24)8-14-16(25)20-5-6-22(14)9-11-3-4-12(19)7-13(11)18/h3-4,7,14,23H,5-6,8-10H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: AGDXYEYEAYHIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
• 别名: 2-[1-(2-chloro-4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-hydroxy-1,1-dimethylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.797567
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6242981
• LogD (pH = 7.4): 0.7337198
• Log P: 0.73531646
• 摩尔折射率: 93.0539 cm^3
• 极化性: 36.064304 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: 2.13
• LOG S: -1.06
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6