1-(but-2-ynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 657825
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C#CC)CCCC2)cc1
• Canonical SMILES: CC#CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-7-20(26)24-13-6-5-8-19(24)21(27)22-17-9-11-18(12-10-17)25-16(3)14-15(2)23-25/h9-12,14,19H,5-6,8,13H2,1-3H3,(H,22,27)
• InChIKey: URSSWAZHLLKKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(but-2-ynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(but-2-ynoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-butynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.261788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0488524
• LogD (pH = 7.4): 3.0501504
• Log P: 3.050167
• 摩尔折射率: 107.2525 cm^3
• 极化性: 39.921005 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.94
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4