N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 785298
• 分子式: C20H28FN3O3
• 平均质量: 377.4530232
• 单一同位素质量: 377.21146999
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)CC(=C)C
• InChI: InChI=1S/C20H28FN3O3/c1-5-23(12-14(2)3)19(25)11-18-20(26)22-8-9-24(18)13-15-6-7-16(27-4)10-17(15)21/h6-7,10,18H,2,5,8-9,11-13H2,1,3-4H3,(H,22,26)
• InChIKey: PXSZEUXUBRSXPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: N-ethyl-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.427747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.272366
• LogD (pH = 7.4): 1.5174226
• Log P: 1.521646
• 摩尔折射率: 102.453 cm^3
• 极化性: 39.437214 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -0.99
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6