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

• ChemBase编号: 633850
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)CN(c1ccccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CN(c1ccccc1)C)C
• InChI: InChI=1S/C17H25N5/c1-14-18-17(13-21(3)15-7-5-4-6-8-15)22(19-14)16-9-11-20(2)12-10-16/h4-8,16H,9-13H2,1-3H3
• InChIKey: RBGMBCGGYZJZPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6897834
• LogD (pH = 7.4): 1.073048
• Log P: 2.3139503
• 摩尔折射率: 102.5792 cm^3
• 极化性: 34.201214 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.05
• LOG S: -2.13
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4