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

• ChemBase编号: 759992
• 分子式: C15H19F2N3O3
• 平均质量: 327.3264664
• 单一同位素质量: 327.13944792
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCO)Cc1c(c(F)ccc1)F
• Canonical SMILES: OCCNC(=O)CC1N(Cc2cccc(c2F)F)CCNC1=O
• InChI: InChI=1S/C15H19F2N3O3/c16-11-3-1-2-10(14(11)17)9-20-6-4-19-15(23)12(20)8-13(22)18-5-7-21/h1-3,12,21H,4-9H2,(H,18,22)(H,19,23)
• InChIKey: YYTBOIUNOBTUEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.65315
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5465833
• LogD (pH = 7.4): -0.4249825
• Log P: -0.42317796
• 摩尔折射率: 79.4085 cm^3
• 极化性: 30.242092 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.25
• LOG S: -1.83
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6