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

• ChemBase编号: 673847
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)COc2cnccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)COc1cccnc1
• InChI: InChI=1S/C17H23N5O2S/c1-21-15(19-20-17(21)25-2)10-13-5-8-22(9-6-13)16(23)12-24-14-4-3-7-18-11-14/h3-4,7,11,13H,5-6,8-10,12H2,1-2H3
• InChIKey: YAZHAWIEPBXHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(pyridin-3-yloxy)ethanone
• 别名: 3-[2-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-oxoethoxy]pyridine

理论计算性质

JChem

• Acid pKa: 16.583935
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.68887675
• LogD (pH = 7.4): 0.7539722
• Log P: 0.75488484
• 摩尔折射率: 99.1764 cm^3
• 极化性: 37.473267 Å^3
• 极化表面积: 73.14 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: 0.33
• LOG S: -3.43
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6