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

• ChemBase编号: 670152
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)Cc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ncsc1)Cc1ccsc1
• InChI: InChI=1S/C18H20N4OS2/c23-17(8-14-3-7-24-11-14)21-5-1-2-15(9-21)18-19-4-6-22(18)10-16-12-25-13-20-16/h3-4,6-7,11-13,15H,1-2,5,8-10H2
• InChIKey: FJMIZKJFADKVPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5094066
• LogD (pH = 7.4): 2.1246338
• Log P: 2.1504638
• 摩尔折射率: 99.3202 cm^3
• 极化性: 37.916695 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: 1.31
• LOG S: -3.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5