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

• ChemBase编号: 645889
• 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)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C(C)C)C
• InChI: InChI=1S/C16H27N5O2/c1-11(2)9-17-15(22)14-10-21(19-18-14)13-5-7-20(8-6-13)16(23)12(3)4/h10-13H,5-9H2,1-4H3,(H,17,22)
• InChIKey: DPMZYGYYAPRZNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.721994
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2219218
• LogD (pH = 7.4): 1.2219042
• Log P: 1.2219225
• 摩尔折射率: 99.5894 cm^3
• 极化性: 33.562046 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 1.26
• LOG S: -3.85
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3