N-tert-butyl-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 684839
• 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)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(NC(C)(C)C)CC1C(=O)NCCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2N3O2/c1-17(2,3)21-15(23)9-14-16(24)20-6-7-22(14)10-11-4-5-12(18)13(19)8-11/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: DCFJJGSXKQCQQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-tert-butyl-2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(tert-butyl)-2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.867232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1705817
• LogD (pH = 7.4): 1.3186202
• Log P: 1.3208838
• 摩尔折射率: 86.9218 cm^3
• 极化性: 33.205124 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: 0.56
• LOG S: -2.15
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5