methyl 2-{1-[2-(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate

• ChemBase编号: 590789
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: N1(C(C(=O)NCC1)CC(=O)OC)C(=O)Cc1c(ccc(c1)F)C
• Canonical SMILES: Cc1ccc(cc1CC(=O)N1CCNC(=O)C1CC(=O)OC)F
• InChI: InChI=1S/C16H19FN2O4/c1-10-3-4-12(17)7-11(10)8-14(20)19-6-5-18-16(22)13(19)9-15(21)23-2/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: BOAWMROHJNKAOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[2-(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate
• IUPAC传统名: methyl 2-{1-[2-(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate
• 别名: methyl {1-[(5-fluoro-2-methylphenyl)acetyl]-3-oxopiperazin-2-yl}acetate

理论计算性质

JChem

• Acid pKa: 13.295148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7035651
• LogD (pH = 7.4): 0.70356464
• Log P: 0.7035652
• 摩尔折射率: 80.3717 cm^3
• 极化性: 30.901155 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 0.22
• LOG S: -3.05
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5