1-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 429219
• 分子式: C18H19F2N3O3
• 平均质量: 363.3585664
• 单一同位素质量: 363.13944792
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CCN(c2c(cc(cc2)F)F)CC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N1CCN(CC1)c1ccc(cc1F)F
• InChI: InChI=1S/C18H19F2N3O3/c1-26-16-3-2-6-23(18(16)25)12-17(24)22-9-7-21(8-10-22)15-5-4-13(19)11-14(15)20/h2-6,11H,7-10,12H2,1H3
• InChIKey: PVOJZSVMYPFOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• 别名: 1-{2-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.266102
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2485774
• LogD (pH = 7.4): 1.2485775
• Log P: 1.2485775
• 摩尔折射率: 94.3422 cm^3
• 极化性: 34.209072 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.98
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4