1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 660900
• 分子式: C15H27N5OS
• 平均质量: 325.47278
• 单一同位素质量: 325.19363151
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC)CC1)CN(C)C)CC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1CC)CN(C)C
• InChI: InChI=1S/C15H27N5OS/c1-5-20-13(10-18(2)3)16-17-15(20)12-6-8-19(9-7-12)14(21)11-22-4/h12H,5-11H2,1-4H3
• InChIKey: OSTUFYUFIFFEHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[(dimethylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl}piperidin-1-yl)-2-(methylsulfanyl)ethanone
• 别名: 1-(4-ethyl-5-{1-[(methylthio)acetyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0950619
• LogD (pH = 7.4): -0.111281455
• Log P: -0.060469102
• 摩尔折射率: 93.6624 cm^3
• 极化性: 35.197422 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.27
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6