1-{[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}azocane

• ChemBase编号: 706748
• 分子式: C17H31N5
• 平均质量: 305.46154
• 单一同位素质量: 305.25794602
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)CN1CCCCCCC1
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CN1CCCCCCC1)C
• InChI: InChI=1S/C17H31N5/c1-15-18-17(14-21-10-6-4-3-5-7-11-21)22(19-15)16-8-12-20(2)13-9-16/h16H,3-14H2,1-2H3
• InChIKey: SSOOCXGPGRZVDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}azocane
• IUPAC传统名: 1-{[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}azocane
• 别名: 1-{[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}azocane

理论计算性质

JChem

• LogD (pH = 7.4): 0.30704296
• Log P: 1.953477
• 摩尔折射率: 103.4247 cm^3
• 极化性: 35.31234 Å^3
• 极化表面积: 37.19 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): -3.1281698

Provided by Chembridge

• Log P: 2.61
• LOG S: -2.65
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0