N-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}methanesulfonamide

• ChemBase编号: 679209
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: S(=O)(=O)(NC1CCN(Cc2ncnn2CC)CC1)C
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C11H21N5O2S/c1-3-16-11(12-9-13-16)8-15-6-4-10(5-7-15)14-19(2,17)18/h9-10,14H,3-8H2,1-2H3
• InChIKey: XOHSGDQPVQWMSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.531787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8544325
• LogD (pH = 7.4): -1.3993928
• Log P: -1.3889794
• 摩尔折射率: 85.1804 cm^3
• 极化性: 28.920248 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.16
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4