2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-hydroxyethyl)-N-methylacetamide

• ChemBase编号: 794064
• 分子式: C17H24FN3O4
• 平均质量: 353.3885632
• 单一同位素质量: 353.17508448
• SMILES: C(C1N(Cc2c(cc(cc2)OC)F)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC)C
• InChI: InChI=1S/C17H24FN3O4/c1-20(7-8-22)16(23)10-15-17(24)19-5-6-21(15)11-12-3-4-13(25-2)9-14(12)18/h3-4,9,15,22H,5-8,10-11H2,1-2H3,(H,19,24)
• InChIKey: NHZVCAZBGSGXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.199722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.755801
• LogD (pH = 7.4): -0.5042499
• Log P: -0.4998751
• 摩尔折射率: 90.552 cm^3
• 极化性: 34.84917 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.18
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7