2-(methylsulfanyl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 696016
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: n1(c(ncc1)C1CCN(C(=O)CSC)CC1)Cc1ncsc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N4OS2/c1-21-10-14(20)18-5-2-12(3-6-18)15-16-4-7-19(15)8-13-9-22-11-17-13/h4,7,9,11-12H,2-3,5-6,8,10H2,1H3
• InChIKey: BRFUDOUCSHPXED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.09

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.33828995
• LogD (pH = 7.4): 0.96595615
• Log P: 0.9933492
• 摩尔折射率: 90.1267 cm^3
• 极化性: 34.57189 Å^3
• 极化表面积: 51.02 Å^2