2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 828170
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(CC(=O)N2CCC(c3ncc[nH]3)CC2)sc(nc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)Cc1sc(nc1C)C
• InChI: InChI=1S/C15H20N4OS/c1-10-13(21-11(2)18-10)9-14(20)19-7-3-12(4-8-19)15-16-5-6-17-15/h5-6,12H,3-4,7-9H2,1-2H3,(H,16,17)
• InChIKey: ABEQVOAXQBXJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.896139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19876829
• LogD (pH = 7.4): 0.526097
• Log P: 0.5713676
• 摩尔折射率: 82.1976 cm^3
• 极化性: 31.427172 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.0
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3