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

• ChemBase编号: 756939
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CSC)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C15H20N4OS2/c1-21-10-14(20)18-5-2-3-12(7-18)15-16-4-6-19(15)8-13-9-22-11-17-13/h4,6,9,11-12H,2-3,5,7-8,10H2,1H3
• InChIKey: IVLYEAPILWMGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(methylthio)acetyl]-3-[1-(1,3-thiazol-4-ylmethyl)-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): 0.50819945
• LogD (pH = 7.4): 1.1234266
• Log P: 1.1492566
• 摩尔折射率: 89.9727 cm^3
• 极化性: 34.571804 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: 0.56
• LOG S: -2.13
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5