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

• ChemBase编号: 326803
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)C2CCN(C(=O)C(O)(C)C)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C(O)(C)C)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-14-13-15(2)25(23-14)18-7-5-17(6-8-18)22-19(26)16-9-11-24(12-10-16)20(27)21(3,4)28/h5-8,13,16,28H,9-12H2,1-4H3,(H,22,26)
• InChIKey: AGIQLOUHBPJTFZ-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-(2-hydroxy-2-methylpropanoyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxy-2-methylpropanoyl)piperidine-4-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(2-hydroxy-2-methylpropanoyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.300193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.524194
• LogD (pH = 7.4): 1.5254914
• Log P: 1.5255084
• 摩尔折射率: 109.9308 cm^3
• 极化性: 41.642994 Å^3
• 极化表面积: 87.46 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.59
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4