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

• ChemBase编号: 693159
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2N(C(=O)C=C(C)C)CCCC2)cc1
• Canonical SMILES: CC(=CC(=O)N1CCCCC1C(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C22H28N4O2/c1-15(2)13-21(27)25-12-6-5-7-20(25)22(28)23-18-8-10-19(11-9-18)26-17(4)14-16(3)24-26/h8-11,13-14,20H,5-7,12H2,1-4H3,(H,23,28)
• InChIKey: SZAONYJRDUJZLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.267069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1933956
• LogD (pH = 7.4): 3.194694
• Log P: 3.1947107
• 摩尔折射率: 113.2146 cm^3
• 极化性: 42.61967 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: 4.28
• LOG S: -6.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4