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

• ChemBase编号: 530857
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CSc2ccccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C18H24N4OS2/c1-21-16(19-20-18(21)24-2)12-14-8-10-22(11-9-14)17(23)13-25-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3
• InChIKey: BVAHQNBXAHQRJB-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-(phenylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-2-(phenylsulfanyl)ethanone
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-[(phenylthio)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 18.848299
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4467635
• LogD (pH = 7.4): 2.4471073
• Log P: 2.4471118
• 摩尔折射率: 107.7766 cm^3
• 极化性: 40.710476 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6