1-(3-fluoro-2-methoxybenzoyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 852383
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(F)cccc1C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H20FN3O2/c1-13-5-4-8-20-17(13)21-9-11-22(12-10-21)18(23)14-6-3-7-15(19)16(14)24-2/h3-8H,9-12H2,1-2H3
• InChIKey: CVUPIVZXCXLAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-methoxybenzoyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(3-fluoro-2-methoxybenzoyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-(3-fluoro-2-methoxybenzoyl)-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7255664
• LogD (pH = 7.4): 2.769648
• Log P: 2.884715
• 摩尔折射率: 91.3558 cm^3
• 极化性: 33.605347 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.02
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3