1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 697400
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(nnn(c1)C1CCN(C(=O)C(C)(C)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C(C)(C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)17-14(22)13-10-21(19-18-13)12-6-8-20(9-7-12)15(23)16(3,4)5/h10-12H,6-9H2,1-5H3,(H,17,22)
• InChIKey: PMZVVAVEWKNPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]-N-isopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(2,2-dimethylpropanoyl)-4-piperidinyl]-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3070154
• LogD (pH = 7.4): 1.3070027
• Log P: 1.3070166
• 摩尔折射率: 99.5136 cm^3
• 极化性: 33.562035 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.42
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3