methyl 4-{4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 619163
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)Cc1c(c(F)ccc1)F
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)Cc1cccc(c1F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-27-20(26)14-5-7-16(8-6-14)23-9-11-24(12-10-23)18(25)13-15-3-2-4-17(21)19(15)22/h2-8H,9-13H2,1H3
• InChIKey: YVSJMTGBLWADSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(2,3-difluorophenyl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(2,3-difluorophenyl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2784917
• LogD (pH = 7.4): 3.278524
• Log P: 3.2785242
• 摩尔折射率: 97.9879 cm^3
• 极化性: 36.41089 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.44
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5