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

• ChemBase编号: 377297
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O4/c1-3-33-23-16-18(8-9-21(23)30)17-28-14-11-19(12-15-28)29-24(10-13-26-29)27-25(31)20-6-4-5-7-22(20)32-2/h4-10,13,16,19,30H,3,11-12,14-15,17H2,1-2H3,(H,27,31)
• InChIKey: ZRIRHTQLZWICNP-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-methoxybenzamide
• IUPAC传统名: N-(2-{1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxybenzamide
• 别名: N-{1-[1-(3-ethoxy-4-hydroxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 9.922398
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5640791
• LogD (pH = 7.4): 2.3309653
• Log P: 2.9751894
• 摩尔折射率: 139.4678 cm^3
• 极化性: 48.59273 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.75
• LOG S: -5.3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 5