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

• ChemBase编号: 743447
• 分子式: C13H15ClFN3O2
• 平均质量: 299.7285032
• 单一同位素质量: 299.08368264
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(F)cccc1Cl
• Canonical SMILES: NC(=O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H15ClFN3O2/c14-9-2-1-3-10(15)8(9)7-18-5-4-17-13(20)11(18)6-12(16)19/h1-3,11H,4-7H2,(H2,16,19)(H,17,20)
• InChIKey: RCMIVFKQVRYYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.530923
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.42240882
• LogD (pH = 7.4): 0.50344193
• Log P: 0.50459075
• 摩尔折射率: 72.8079 cm^3
• 极化性: 28.091604 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.81
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4