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

• ChemBase编号: 443776
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1C)C
• InChI: InChI=1S/C26H32N4O2/c1-19-9-10-22(20(2)17-19)18-29-15-12-23(13-16-29)30-24(11-14-27-30)28-26(31)25(32-3)21-7-5-4-6-8-21/h4-11,14,17,23,25H,12-13,15-16,18H2,1-3H3,(H,28,31)
• InChIKey: JULVUJRQEODQED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0996661
• LogD (pH = 7.4): 2.7207408
• Log P: 4.268537
• 摩尔折射率: 140.0351 cm^3
• 极化性: 49.03305 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.83
• LOG S: -5.73
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6