N-tert-butyl-2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 554423
• 分子式: C17H23ClFN3O2
• 平均质量: 355.8348232
• 单一同位素质量: 355.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C)(C)C)Cc1c(Cl)cccc1F
• Canonical SMILES: O=C(NC(C)(C)C)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H23ClFN3O2/c1-17(2,3)21-15(23)9-14-16(24)20-7-8-22(14)10-11-12(18)5-4-6-13(11)19/h4-6,14H,7-10H2,1-3H3,(H,20,24)(H,21,23)
• InChIKey: KVGBOZUDRTWZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-tert-butyl-2-{1-[(2-chloro-6-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(tert-butyl)-2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.864101
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7048287
• LogD (pH = 7.4): 1.7811565
• Log P: 1.7822264
• 摩尔折射率: 91.5102 cm^3
• 极化性: 35.39606 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: 2.99
• LOG S: -1.83
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5