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

• ChemBase编号: 403059
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: N1(c2c(cncc2)C)CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H22N4/c1-14-12-18-7-6-17(14)21-10-8-20(9-11-21)13-16-5-3-4-15(2)19-16/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: YSSTYSCVEWMSLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.088161066
• LogD (pH = 7.4): 0.968259
• Log P: 1.9438009
• 摩尔折射率: 85.946 cm^3
• 极化性: 32.80717 Å^3
• 极化表面积: 32.26 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: 1.74
• LOG S: -0.44
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3