1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(methanesulfonylmethyl)piperidine

• ChemBase编号: 371572
• 分子式: C12H22N4O2S
• 平均质量: 286.39368
• 单一同位素质量: 286.14634696
• SMILES: c1(ncnn1CC)CN1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C12H22N4O2S/c1-3-16-12(13-10-14-16)8-15-6-4-5-11(7-15)9-19(2,17)18/h10-11H,3-9H2,1-2H3
• InChIKey: PZZOQMDWIGKTSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-(methanesulfonylmethyl)piperidine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-3-[(methylsulfonyl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8921321
• LogD (pH = 7.4): -0.7266079
• Log P: -0.724031
• 摩尔折射率: 87.386 cm^3
• 极化性: 29.59672 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.44
• LOG S: 0.1
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5