3-[4-(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1λ6-thiolane-1,1-dione

• ChemBase编号: 712951
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1(c(nc(n1)C)C1CCN(C2CS(=O)(=O)CC2)CC1)Cc1ccccc1
• Canonical SMILES: Cc1nn(c(n1)C1CCN(CC1)C1CCS(=O)(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-15-20-19(23(21-15)13-16-5-3-2-4-6-16)17-7-10-22(11-8-17)18-9-12-26(24,25)14-18/h2-6,17-18H,7-14H2,1H3
• InChIKey: KOHCXKMYQAXTCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-1λ^6-thiolane-1,1-dione
• 别名: 4-(1-benzyl-3-methyl-1H-1,2,4-triazol-5-yl)-1-(1,1-dioxidotetrahydro-3-thienyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.14814883
• LogD (pH = 7.4): 1.3073528
• Log P: 1.3892052
• 摩尔折射率: 114.0905 cm^3
• 极化性: 40.114525 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 0.9
• LOG S: -1.69
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4