1-methanesulfonyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase编号: 544006
• 分子式: C11H21N5O2S
• 平均质量: 287.38174
• 单一同位素质量: 287.14159594
• SMILES: S(=O)(=O)(N1CCC(NC(c2nc([nH]n2)C)C)CC1)C
• Canonical SMILES: CC(c1n[nH]c(n1)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C11H21N5O2S/c1-8(11-13-9(2)14-15-11)12-10-4-6-16(7-5-10)19(3,17)18/h8,10,12H,4-7H2,1-3H3,(H,13,14,15)
• InChIKey: GIQKWHPVXVWYDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.041957
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6497653
• LogD (pH = 7.4): -1.0252398
• Log P: -0.8173403
• 摩尔折射率: 73.9361 cm^3
• 极化性: 28.921515 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -1.08
• LOG S: -0.68
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 3