2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 702014
• 分子式: C16H22N4OS2
• 平均质量: 350.50208
• 单一同位素质量: 350.12350334
• SMILES: c1(C2CN(C(=O)Cc3nc(sc3)SCC)CCC2)n(ccn1)C
• Canonical SMILES: CCSc1scc(n1)CC(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C16H22N4OS2/c1-3-22-16-18-13(11-23-16)9-14(21)20-7-4-5-12(10-20)15-17-6-8-19(15)2/h6,8,11-12H,3-5,7,9-10H2,1-2H3
• InChIKey: WAFHMSULFYGWEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]-1-[3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[2-(ethylthio)-1,3-thiazol-4-yl]acetyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8330232
• LogD (pH = 7.4): 2.4846394
• Log P: 2.5154243
• 摩尔折射率: 94.782 cm^3
• 极化性: 36.423294 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5