1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

• ChemBase编号: 584601
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C17H22N4O/c1-14-11-16(5-6-18-14)21-9-7-20(8-10-21)13-15-3-4-17(22-2)19-12-15/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: HCISAFVTYKHNIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine
• 别名: 1-[(6-methoxypyridin-3-yl)methyl]-4-(2-methylpyridin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.145187
• LogD (pH = 7.4): 0.3966049
• Log P: 1.785694
• 摩尔折射率: 88.2037 cm^3
• 极化性: 33.549816 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: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.97
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4