4-[3-(3,4-difluorophenyl)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 396960
• 分子式: C20H20F2N2O3
• 平均质量: 374.3812064
• 单一同位素质量: 374.14419895
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(c(cc2)F)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H20F2N2O3/c1-27-16-4-2-3-15(12-16)24-10-9-23(13-20(24)26)19(25)8-6-14-5-7-17(21)18(22)11-14/h2-5,7,11-12H,6,8-10,13H2,1H3
• InChIKey: JTAQKXRXXVMCGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(3,4-difluorophenyl)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-[3-(3,4-difluorophenyl)propanoyl]-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.297945
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4285312
• LogD (pH = 7.4): 2.4285312
• Log P: 2.4285312
• 摩尔折射率: 95.987 cm^3
• 极化性: 36.409393 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: 2.76
• LOG S: -4.29
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5