(2-{2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 337469
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C17H26N6OS/c1-4-14-15(25-20-19-14)17(24)23-8-5-6-13(12-23)16-18-7-9-22(16)11-10-21(2)3/h7,9,13H,4-6,8,10-12H2,1-3H3
• InChIKey: YWDDUPWHBVLIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: 2-(2-{1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9879357
• LogD (pH = 7.4): -0.032462817
• Log P: 1.4968462
• 摩尔折射率: 100.1838 cm^3
• 极化性: 37.449074 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -3.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6