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

• ChemBase编号: 744985
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c(cc(cc1)OC)F
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C15H20FN3O3/c1-17-14(20)8-13-15(21)18-5-6-19(13)9-10-3-4-11(22-2)7-12(10)16/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)
• InChIKey: MVPBSMGNBFNNHO-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-methylacetamide
• IUPAC传统名: 2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methylacetamide
• 别名: 2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.103216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28466868
• LogD (pH = 7.4): -0.037720736
• Log P: -0.033449143
• 摩尔折射率: 79.363 cm^3
• 极化性: 30.52537 Å^3
• 极化表面积: 70.67 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: 2
• Log P: -0.67
• LOG S: -2.19
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5