2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide

• ChemBase编号: 646142
• 分子式: C14H23N3O2S2
• 平均质量: 329.48132
• 单一同位素质量: 329.12316899
• SMILES: n1c(scc1CC(=O)NCCN1CCC(CC1)O)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C14H23N3O2S2/c1-2-20-14-16-11(10-21-14)9-13(19)15-5-8-17-6-3-12(18)4-7-17/h10,12,18H,2-9H2,1H3,(H,15,19)
• InChIKey: RJWAKALQLFSYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide
• 别名: 2-[2-(ethylthio)-1,3-thiazol-4-yl]-N-[2-(4-hydroxypiperidin-1-yl)ethyl]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 0.4365429
• Log P: 0.9745719
• 摩尔折射率: 87.6943 cm^3
• 极化性: 34.09384 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.839158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.291695

Provided by Chembridge

• Log P: 0.4
• LOG S: -1.94
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2