N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 575882
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)NC(=O)c1ccccc1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-30-21-15-17(7-8-20(21)28)16-26-13-10-19(11-14-26)27-22(9-12-24-27)25-23(29)18-5-3-2-4-6-18/h2-9,12,15,19,28H,10-11,13-14,16H2,1H3,(H,25,29)
• InChIKey: DKCQUCJLDSFEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: N-(2-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)benzamide
• 别名: N-{1-[1-(4-hydroxy-3-methoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide

理论计算性质

JChem

• Acid pKa: 9.93544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36300448
• LogD (pH = 7.4): 2.130103
• Log P: 2.7772412
• 摩尔折射率: 128.256 cm^3
• 极化性: 44.227325 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -4.72
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5