3-(1H-imidazol-2-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 766653
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(C(=O)N2CC(c3ncc[nH]3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C12H15N5OS/c1-8-10(19-16-15-8)12(18)17-6-2-3-9(7-17)11-13-4-5-14-11/h4-5,9H,2-3,6-7H2,1H3,(H,13,14)
• InChIKey: FLHHGOJNELMWIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(1H-imidazol-2-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-(1H-imidazol-2-yl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20202962
• LogD (pH = 7.4): 0.51126355
• Log P: 0.55398977
• 摩尔折射率: 72.6411 cm^3
• 极化性: 26.847052 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.58
• LOG S: -2.04
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2