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

• ChemBase编号: 462478
• 分子式: C15H25N3OS2
• 平均质量: 327.5085
• 单一同位素质量: 327.14390444
• SMILES: n1c(scc1CC(=O)NCCC1N(C)CCCC1)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C15H25N3OS2/c1-3-20-15-17-12(11-21-15)10-14(19)16-8-7-13-6-4-5-9-18(13)2/h11,13H,3-10H2,1-2H3,(H,16,19)
• InChIKey: FBOZNLZJPVHHAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6682219
• LogD (pH = 7.4): 0.8124251
• Log P: 2.6266053
• 摩尔折射率: 90.6476 cm^3
• 极化性: 35.287178 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.71
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7