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

• ChemBase编号: 383448
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(CCCC)C)cccn1
• Canonical SMILES: CCCCC(NCc1cccnc1N1CCN(CC1)c1ccccn1)C
• InChI: InChI=1S/C21H31N5/c1-3-4-8-18(2)24-17-19-9-7-12-23-21(19)26-15-13-25(14-16-26)20-10-5-6-11-22-20/h5-7,9-12,18,24H,3-4,8,13-17H2,1-2H3
• InChIKey: ILLUJCODZZGQBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (hexan-2-yl)({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• IUPAC传统名: hexan-2-yl({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)amine
• 别名: (1-methylpentyl){[2-(4-pyridin-2-ylpiperazin-1-yl)pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27186272
• LogD (pH = 7.4): 2.3788154
• Log P: 4.316491
• 摩尔折射率: 109.4898 cm^3
• 极化性: 41.474712 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.57
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8