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

• ChemBase编号: 769368
• 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)C2CCN(C(=O)C#CC)CC2)cc1
• Canonical SMILES: CC#CC(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O2/c1-4-5-20(26)24-12-10-17(11-13-24)21(27)22-18-6-8-19(9-7-18)25-16(3)14-15(2)23-25/h6-9,14,17H,10-13H2,1-3H3,(H,22,27)
• InChIKey: ALQNWSNKDIRCON-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-4-carboxamide
• IUPAC传统名: 1-(but-2-ynoyl)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(2-butynoyl)-N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.222573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5816574
• LogD (pH = 7.4): 2.5829554
• Log P: 2.5829718
• 摩尔折射率: 107.6625 cm^3
• 极化性: 39.92112 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: 1.94
• LOG S: -6.43
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4