1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 614291
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(c2c(cncc2)C)CCN(Cc2c(cc(cc2)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C18H22FN3O/c1-14-12-20-6-5-18(14)22-9-7-21(8-10-22)13-15-3-4-16(23-2)11-17(15)19/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: XCLQYJDBKSMFMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-(2-fluoro-4-methoxybenzyl)-4-(3-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.819181
• LogD (pH = 7.4): 1.9468886
• Log P: 2.933662
• 摩尔折射率: 90.7132 cm^3
• 极化性: 34.094463 Å^3
• 极化表面积: 28.6 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: 2.79
• LOG S: -2.88
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4