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

• ChemBase编号: 581116
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(NC(C)(C)C)CC1C(=O)NCCN1Cc1cccc(c1F)F
• InChI: InChI=1S/C17H23F2N3O2/c1-17(2,3)21-14(23)9-13-16(24)20-7-8-22(13)10-11-5-4-6-12(18)15(11)19/h4-6,13H,7-10H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: DDFQYKCMFINERK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2155124
• LogD (pH = 7.4): 1.319379
• Log P: 1.3208838
• 摩尔折射率: 86.9218 cm^3
• 极化性: 33.204983 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -1.73
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5