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

• ChemBase编号: 333837
• 分子式: C13H15F2N3O2
• 平均质量: 283.2739064
• 单一同位素质量: 283.11323318
• SMILES: N1(C(C(=O)NCC1)CC(=O)N)Cc1c(c(F)ccc1)F
• Canonical SMILES: NC(=O)CC1N(Cc2cccc(c2F)F)CCNC1=O
• InChI: InChI=1S/C13H15F2N3O2/c14-9-3-1-2-8(12(9)15)7-18-5-4-17-13(20)10(18)6-11(16)19/h1-3,10H,4-7H2,(H2,16,19)(H,17,20)
• InChIKey: HTFQUADMYCVTQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.526241
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0773136
• LogD (pH = 7.4): 0.041485827
• Log P: 0.04324799
• 摩尔折射率: 68.2195 cm^3
• 极化性: 25.918036 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: -1.23
• LOG S: -1.53
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4