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

• ChemBase编号: 365940
• 分子式: C12H23N5O2S
• 平均质量: 301.40832
• 单一同位素质量: 301.157246
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C12H23N5O2S/c1-15(2)9-11-13-14-12(16(11)3)10-5-7-17(8-6-10)20(4,18)19/h10H,5-9H2,1-4H3
• InChIKey: XLHZKQWWJZXYQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5747046
• LogD (pH = 7.4): -1.587152
• Log P: -1.5358129
• 摩尔折射率: 80.0346 cm^3
• 极化性: 30.757748 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.27
• LOG S: -1.47
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3