2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-N-[(1-methylpiperidin-3-yl)methyl]acetamide

• ChemBase编号: 500572
• 分子式: C14H23N3OS2
• 平均质量: 313.48192
• 单一同位素质量: 313.12825437
• SMILES: n1c(scc1CC(=O)NCC1CN(CCC1)C)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C14H23N3OS2/c1-3-19-14-16-12(10-20-14)7-13(18)15-8-11-5-4-6-17(2)9-11/h10-11H,3-9H2,1-2H3,(H,15,18)
• InChIKey: RUSWGBAFDIHLNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.229673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0005659
• LogD (pH = 7.4): 0.62164485
• Log P: 2.1668315
• 摩尔折射率: 86.1212 cm^3
• 极化性: 33.449116 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6