4-{[1-cyclohexyl-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine

• ChemBase编号: 600317
• 分子式: C18H32N4O2S
• 平均质量: 368.53728
• 单一同位素质量: 368.22459728
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)CCS(=O)(=O)C)C1CCCCC1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCS(=O)(=O)C)C1CCCCC1
• InChI: InChI=1S/C18H32N4O2S/c1-21-11-8-15(9-12-21)14-17-19-18(10-13-25(2,23)24)22(20-17)16-6-4-3-5-7-16/h15-16H,3-14H2,1-2H3
• InChIKey: AIJBBIZPLLBBNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-cyclohexyl-5-(2-methanesulfonylethyl)-1H-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• IUPAC传统名: 4-{[1-cyclohexyl-5-(2-methanesulfonylethyl)-1,2,4-triazol-3-yl]methyl}-1-methylpiperidine
• 别名: 4-({1-cyclohexyl-5-[2-(methylsulfonyl)ethyl]-1H-1,2,4-triazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6570355
• LogD (pH = 7.4): 0.030061055
• Log P: 1.5574092
• 摩尔折射率: 113.1065 cm^3
• 极化性: 39.81285 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.33
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6