1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(morpholin-4-yl)ethane-1,2-dione

• ChemBase编号: 754949
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)C(=O)N2CCOCC2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H25N5O3S/c1-19-13(17-18-16(19)25-2)11-12-3-5-20(6-4-12)14(22)15(23)21-7-9-24-10-8-21/h12H,3-11H2,1-2H3
• InChIKey: SSYRQBYJWIMBFG-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-(morpholin-4-yl)ethane-1,2-dione
• IUPAC传统名: 1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(morpholin-4-yl)ethane-1,2-dione
• 别名: 4-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)(oxo)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.1631913
• LogD (pH = 7.4): -0.16284746
• Log P: -0.16284308
• 摩尔折射率: 97.8562 cm^3
• 极化性: 36.700638 Å^3
• 极化表面积: 80.56 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: -0.07
• LOG S: -3.13
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4