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

• ChemBase编号: 641454
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(nnn(c1)C1CN(C(=O)CC(C)(C)C)CCC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C17H29N5O3/c1-17(2,3)10-15(23)21-8-5-6-13(11-21)22-12-14(19-20-22)16(24)18-7-9-25-4/h12-13H,5-11H2,1-4H3,(H,18,24)
• InChIKey: GMTULLXJZYBLAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.693324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87669456
• LogD (pH = 7.4): 0.8766757
• Log P: 0.87669533
• 摩尔折射率: 105.7181 cm^3
• 极化性: 36.120415 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -4.05
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6