1-(dimethyl-1,3-thiazole-5-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 701007
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CC(C(=O)c3n(ccn3)C)CCC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCCC(C1)C(=O)c1nccn1C)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-14(23-11(2)18-10)16(22)20-7-4-5-12(9-20)13(21)15-17-6-8-19(15)3/h6,8,12H,4-5,7,9H2,1-3H3
• InChIKey: CWJAEKCJFCLSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-(dimethyl-1,3-thiazole-5-carbonyl)-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.68942
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7666329
• LogD (pH = 7.4): 0.78270394
• Log P: 0.78291345
• 摩尔折射率: 88.3282 cm^3
• 极化性: 33.099255 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.73
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 3