1-(2,6-dimethylpyridin-4-yl)-4-(3-fluoropyridin-4-yl)piperazine

• ChemBase编号: 651325
• 分子式: C16H19FN4
• 平均质量: 286.3472632
• 单一同位素质量: 286.15937485
• SMILES: N1(c2cc(nc(c2)C)C)CCN(c2c(F)cncc2)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)c1ccncc1F
• InChI: InChI=1S/C16H19FN4/c1-12-9-14(10-13(2)19-12)20-5-7-21(8-6-20)16-3-4-18-11-15(16)17/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: XFDHBIQJDWAIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-(3-fluoropyridin-4-yl)piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-(3-fluoropyridin-4-yl)piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(3-fluoro-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7916915
• LogD (pH = 7.4): 0.14426662
• Log P: 1.7896268
• 摩尔折射率: 82.1208 cm^3
• 极化性: 30.224773 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.54
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2