1-{[6-(2-methoxypyridin-3-yl)pyridin-3-yl]methyl}-4-methylpiperazine

• ChemBase编号: 327595
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(nccc1)OC)c1ncc(CN2CCN(CC2)C)cc1
• Canonical SMILES: COc1ncccc1c1ccc(cn1)CN1CCN(CC1)C
• InChI: InChI=1S/C17H22N4O/c1-20-8-10-21(11-9-20)13-14-5-6-16(19-12-14)15-4-3-7-18-17(15)22-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: KCMMQGAYKWNMDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(2-methoxypyridin-3-yl)pyridin-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[6-(2-methoxypyridin-3-yl)pyridin-3-yl]methyl}-4-methylpiperazine
• 别名: 2'-methoxy-5-[(4-methylpiperazin-1-yl)methyl]-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8498799
• LogD (pH = 7.4): 0.92499864
• Log P: 1.7962793
• 摩尔折射率: 87.8779 cm^3
• 极化性: 35.416824 Å^3
• 极化表面积: 41.49 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: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -1.91
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4