N-(1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide

• ChemBase编号: 418137
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C25H30N4O3/c1-3-32-23-16-19(8-9-22(23)30)17-28-14-11-20(12-15-28)29-24(10-13-26-29)27-25(31)21-7-5-4-6-18(21)2/h4-10,13,16,20,30H,3,11-12,14-15,17H2,1-2H3,(H,27,31)
• InChIKey: BFBYVKDIEQKJFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-methylbenzamide
• IUPAC传统名: N-(2-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methylbenzamide
• 别名: N-{1-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.922564
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2350984
• LogD (pH = 7.4): 3.0019915
• Log P: 3.6462927
• 摩尔折射率: 138.0458 cm^3
• 极化性: 47.833332 Å^3
• 极化表面积: 79.62 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: 2.89
• LOG S: -5.69
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5