2-methoxy-N-(1-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 703471
• 分子式: C22H28N6O2
• 平均质量: 408.49672
• 单一同位素质量: 408.22737417
• SMILES: c1(n(ncc1)C1CCN(Cc2nc([nH]c2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C22H28N6O2/c1-16-23-14-18(25-16)15-27-12-9-19(10-13-27)28-20(8-11-24-28)26-22(29)21(30-2)17-6-4-3-5-7-17/h3-8,11,14,19,21H,9-10,12-13,15H2,1-2H3,(H,23,25)(H,26,29)
• InChIKey: HKGOJVXISOQGND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.634298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49254787
• LogD (pH = 7.4): 0.98907053
• Log P: 1.3277609
• 摩尔折射率: 126.826 cm^3
• 极化性: 44.0821 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.98
• LOG S: -4.52
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6