1-[(1-ethylpiperidin-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine

• ChemBase编号: 675962
• 分子式: C17H27N7
• 平均质量: 329.44318
• 单一同位素质量: 329.2327939
• SMILES: n12c(N3CCN(CC4CN(CCC4)CC)CC3)ccnc1nnc2
• Canonical SMILES: CCN1CCCC(C1)CN1CCN(CC1)c1ccnc2n1cnn2
• InChI: InChI=1S/C17H27N7/c1-2-21-7-3-4-15(12-21)13-22-8-10-23(11-9-22)16-5-6-18-17-20-19-14-24(16)17/h5-6,14-15H,2-4,7-13H2,1H3
• InChIKey: SDMAUSDOWKYUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• IUPAC传统名: 1-[(1-ethylpiperidin-3-yl)methyl]-4-{[1,2,4]triazolo[4,3-a]pyrimidin-5-yl}piperazine
• 别名: 5-{4-[(1-ethylpiperidin-3-yl)methyl]piperazin-1-yl}[1,2,4]triazolo[4,3-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -5.091623
• LogD (pH = 7.4): -2.6696088
• Log P: -0.22293076
• 摩尔折射率: 99.6567 cm^3
• 极化性: 36.360867 Å^3
• 极化表面积: 52.8 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -1.24
• 极化表面积: 52.8 Å^2
• 可自由旋转的化学键: 4