2-methoxy-N-{1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 584541
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(C(=O)C=C(C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C=C(C)C
• InChI: InChI=1S/C22H28N4O3/c1-16(2)15-20(27)25-13-10-18(11-14-25)26-19(9-12-23-26)24-22(28)21(29-3)17-7-5-4-6-8-17/h4-9,12,15,18,21H,10-11,13-14H2,1-3H3,(H,24,28)
• InChIKey: APHVBDBRNVUJIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(3-methylbut-2-enoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(3-methylbut-2-enoyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-{1-[1-(3-methyl-2-butenoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1303341
• LogD (pH = 7.4): 2.1304018
• Log P: 2.130405
• 摩尔折射率: 124.2145 cm^3
• 极化性: 42.798916 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -5.88
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5