2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 733258
• 分子式: C20H21FN2O4
• 平均质量: 372.3901432
• 单一同位素质量: 372.14853538
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C(c2ccc(cc2)F)O)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C(c1ccc(cc1)F)O
• InChI: InChI=1S/C20H21FN2O4/c1-27-17-5-3-2-4-16(17)19(25)22-10-12-23(13-11-22)20(26)18(24)14-6-8-15(21)9-7-14/h2-9,18,24H,10-13H2,1H3
• InChIKey: IMACQTKFVDYXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-2-hydroxy-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-(4-fluorophenyl)-2-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.413814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4494641
• LogD (pH = 7.4): 1.44946
• Log P: 1.4494642
• 摩尔折射率: 97.9908 cm^3
• 极化性: 37.137146 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: 1.15
• LOG S: -2.9
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4