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

• ChemBase编号: 633509
• 分子式: C20H33N5O3
• 平均质量: 391.50772
• 单一同位素质量: 391.25833994
• SMILES: c1(nnn(c1)C1CCN(C(=O)C2CC(OCC2)(C)C)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)C1CCOC(C1)(C)C)C
• InChI: InChI=1S/C20H33N5O3/c1-14(2)12-21-18(26)17-13-25(23-22-17)16-5-8-24(9-6-16)19(27)15-7-10-28-20(3,4)11-15/h13-16H,5-12H2,1-4H3,(H,21,26)
• InChIKey: ZPNDCIUZKXIYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(2,2-dimethyloxane-4-carbonyl)piperidin-4-yl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-{1-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-4-piperidinyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -4.74
• 极化表面积: 89.35 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.721994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0965552
• LogD (pH = 7.4): 1.0965395
• Log P: 1.0965579
• 摩尔折射率: 118.1957 cm^3
• 极化性: 40.901257 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5