N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetamide

• ChemBase编号: 489155
• 分子式: C16H21N5O2S2
• 平均质量: 379.50024
• 单一同位素质量: 379.11366694
• SMILES: c1(sc(nn1)SCC)NC(=O)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: CCSc1nnc(s1)NC(=O)CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C16H21N5O2S2/c1-2-24-15-20-19-14(25-15)18-13(22)11-21-8-5-16(23,6-9-21)12-4-3-7-17-10-12/h3-4,7,10,23H,2,5-6,8-9,11H2,1H3,(H,18,19,22)
• InChIKey: SFPQYJFWOABNKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-[4-hydroxy-4-(pyridin-3-yl)piperidin-1-yl]acetamide
• 别名: N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.250849
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.4677127
• LogD (pH = 7.4): 0.86725396
• Log P: 0.8758769
• 摩尔折射率: 102.2541 cm^3
• 极化性: 38.269665 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.4
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6