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

• ChemBase编号: 424557
• 分子式: C15H28N6O2S
• 平均质量: 356.48682
• 单一同位素质量: 356.19944517
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H28N6O2S/c1-18-8-10-20(11-9-18)12-14-16-17-15(19(14)2)13-4-6-21(7-5-13)24(3,22)23/h13H,4-12H2,1-3H3
• InChIKey: SMAOEKKOVXAAFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• IUPAC传统名: 1-{[5-(1-methanesulfonylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-methyl-4-({4-methyl-5-[1-(methylsulfonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.6
• LOG S: -1.59
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): -3.9797087
• LogD (pH = 7.4): -2.2456331
• Log P: -1.6886933
• 摩尔折射率: 96.0847 cm^3
• 极化性: 37.06799 Å^3
• 极化表面积: 74.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6