1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 620695
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2ccncc2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C16H20N4/c1-14-12-16(4-7-18-14)20-10-8-19(9-11-20)13-15-2-5-17-6-3-15/h2-7,12H,8-11,13H2,1H3
• InChIKey: ZHVZWUULXHHUTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine
• 别名: 1-(2-methylpyridin-4-yl)-4-(pyridin-4-ylmethyl)piperazine

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9709473
• LogD (pH = 7.4): -0.19108446
• Log P: 1.3489077
• 摩尔折射率: 81.427 cm^3
• 极化性: 31.039316 Å^3

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: 0.06