4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 747105
• 分子式: C20H23FN2O4
• 平均质量: 374.4060232
• 单一同位素质量: 374.16418545
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)Cc1cc(OC)c(cc1F)OC
• InChI: InChI=1S/C20H23FN2O4/c1-25-16-6-4-5-15(10-16)23-8-7-22(13-20(23)24)12-14-9-18(26-2)19(27-3)11-17(14)21/h4-6,9-11H,7-8,12-13H2,1-3H3
• InChIKey: VELFOIKFJASPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-(2-fluoro-4,5-dimethoxybenzyl)-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.5278
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1290808
• LogD (pH = 7.4): 2.1883466
• Log P: 2.189157
• 摩尔折射率: 99.7155 cm^3
• 极化性: 38.363686 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.16
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6