({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 484060
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNCc2ccncc2)cccn1
• Canonical SMILES: n1ccc(cc1)CNCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C21H24N6/c1-2-8-24-20(5-1)26-12-14-27(15-13-26)21-19(4-3-9-25-21)17-23-16-18-6-10-22-11-7-18/h1-11,23H,12-17H2
• InChIKey: UFEFAUSEUVVQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)(pyridin-4-ylmethyl)amine
• 别名: (4-pyridinylmethyl)({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79945076
• LogD (pH = 7.4): 1.7990303
• Log P: 2.6382492
• 摩尔折射率: 109.0521 cm^3
• 极化性: 40.949368 Å^3
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -4.2
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 6