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

• ChemBase编号: 644874
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCC)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC
• InChI: InChI=1S/C26H32N4O3/c1-3-33-23-11-9-20(10-12-23)19-29-17-14-22(15-18-29)30-24(13-16-27-30)28-26(31)25(32-2)21-7-5-4-6-8-21/h4-13,16,22,25H,3,14-15,17-19H2,1-2H3,(H,28,31)
• InChIKey: FZHOTNKZLXDMNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.707706
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6800468
• LogD (pH = 7.4): 2.4484808
• Log P: 3.440831
• 摩尔折射率: 141.1645 cm^3
• 极化性: 49.857136 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.37
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6