4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(2-methoxyphenyl)piperazin-2-one

• ChemBase编号: 593551
• 分子式: C19H19FN2O4
• 平均质量: 358.3635632
• 单一同位素质量: 358.13288532
• SMILES: N1(C(=O)CN(C(=O)C(c2ccc(cc2)F)O)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C19H19FN2O4/c1-26-16-5-3-2-4-15(16)22-11-10-21(12-17(22)23)19(25)18(24)13-6-8-14(20)9-7-13/h2-9,18,24H,10-12H2,1H3
• InChIKey: MLLGJPHVNVEPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(2-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)-2-hydroxyacetyl]-1-(2-methoxyphenyl)piperazin-2-one
• 别名: 4-[(4-fluorophenyl)(hydroxy)acetyl]-1-(2-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.410726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1261021
• LogD (pH = 7.4): 1.1260979
• Log P: 1.1261022
• 摩尔折射率: 92.5078 cm^3
• 极化性: 35.502995 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4