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

• ChemBase编号: 397481
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)CC=C)CCCC2)cc1
• Canonical SMILES: C=CCC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H26N4O2/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/h4,9-12,14,19H,1,5-8,13H2,2-3H3,(H,22,27)
• InChIKey: NWSDZXHXMDFIMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.352358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6482234
• LogD (pH = 7.4): 2.6495214
• Log P: 2.649538
• 摩尔折射率: 107.8834 cm^3
• 极化性: 40.7772 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5