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

• ChemBase编号: 689696
• 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)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: NC(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H15ClFN3O2/c14-9-2-1-8(5-10(9)15)7-18-4-3-17-13(20)11(18)6-12(16)19/h1-2,5,11H,3-4,6-7H2,(H2,16,19)(H,17,20)
• InChIKey: WFYDUVNRFZJNEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.528137
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38992754
• LogD (pH = 7.4): 0.5029266
• Log P: 0.50459075
• 摩尔折射率: 72.8079 cm^3
• 极化性: 28.10956 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: -0.49
• LOG S: -2.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4