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

• ChemBase编号: 471723
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)OC)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-19-16-24(32-3)20(2)15-22(19)18-29-13-10-23(11-14-29)30-25(9-12-27-30)28-26(31)17-21-7-5-4-6-8-21/h4-9,12,15-16,23H,10-11,13-14,17-18H2,1-3H3,(H,28,31)
• InChIKey: DVVMJEOWTLIWMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1485476
• LogD (pH = 7.4): 2.8500814
• Log P: 4.182898
• 摩尔折射率: 140.4089 cm^3
• 极化性: 49.021423 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: 3.93
• LOG S: -6.48
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6