2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 700940
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)C2CN(C(=O)Cc3nc(sc3)C)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)Cc1csc(n1)C
• InChI: InChI=1S/C16H20N4O2S/c1-11-18-13(10-23-11)8-14(21)20-6-3-4-12(9-20)15(22)16-17-5-7-19(16)2/h5,7,10,12H,3-4,6,8-9H2,1-2H3
• InChIKey: CVYDHBHFLPVCGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methyl-1,3-thiazol-4-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]ethanone
• 别名: (1-methyl-1H-imidazol-2-yl){1-[(2-methyl-1,3-thiazol-4-yl)acetyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.694095
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8675712
• LogD (pH = 7.4): 0.8848941
• Log P: 0.88511956
• 摩尔折射率: 87.632 cm^3
• 极化性: 33.3675 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.19
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4