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

• ChemBase编号: 422794
• 分子式: C18H22N4O2S2
• 平均质量: 390.52288
• 单一同位素质量: 390.11841796
• SMILES: n1(c(nnc1)SCC(=O)N1CC(C(=O)c2c(SC)cccc2)CCC1)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)CSc1nncn1C
• InChI: InChI=1S/C18H22N4O2S2/c1-21-12-19-20-18(21)26-11-16(23)22-9-5-6-13(10-22)17(24)14-7-3-4-8-15(14)25-2/h3-4,7-8,12-13H,5-6,9-11H2,1-2H3
• InChIKey: LZGXKCZPTZDYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}ethanone
• 别名: [2-(methylthio)phenyl](1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 16.08866
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8488766
• LogD (pH = 7.4): 1.848999
• Log P: 1.8490006
• 摩尔折射率: 109.0096 cm^3
• 极化性: 40.861073 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: 1.5
• LOG S: -3.93
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5