6-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 708912
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2CCN(c3c(F)cccc3)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H20FN3O2/c1-2-14-11-13(12-17(23)20-14)18(24)22-9-7-21(8-10-22)16-6-4-3-5-15(16)19/h3-6,11-12H,2,7-10H2,1H3,(H,20,23)
• InChIKey: JIDMKEIARASSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-ethyl-4-{[4-(2-fluorophenyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

Provided by Chembridge

• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 1.21
• LOG S: -2.63

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.93792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6978593
• LogD (pH = 7.4): 1.6977506
• Log P: 1.6978621
• 摩尔折射率: 92.7682 cm^3
• 极化性: 33.72927 Å^3
• 极化表面积: 52.65 Å^2