N,N-diethyl-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 410496
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ncsc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)c1ncsc1)CC
• InChI: InChI=1S/C16H22N6O2S/c1-3-20(4-2)15(23)13-9-22(19-18-13)12-5-7-21(8-6-12)16(24)14-10-25-11-17-14/h9-12H,3-8H2,1-2H3
• InChIKey: HAXZNZORNASNLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[1-(1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-[1-(1,3-thiazol-4-ylcarbonyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.57020617
• LogD (pH = 7.4): 0.5702067
• Log P: 0.5702067
• 摩尔折射率: 106.5446 cm^3
• 极化性: 35.28935 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.24
• LOG S: -2.09
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5