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

• ChemBase编号: 514936
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)O)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C(c1ccccc1)OC)O
• InChI: InChI=1S/C25H30N4O4/c1-32-21-8-9-22(30)19(16-21)17-28-14-11-20(12-15-28)29-23(10-13-26-29)27-25(31)24(33-2)18-6-4-3-5-7-18/h3-10,13,16,20,24,30H,11-12,14-15,17H2,1-2H3,(H,27,31)
• InChIKey: AHFIUPKAVUFDOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.475131
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.30714643
• LogD (pH = 7.4): 1.3501699
• Log P: 2.2466495
• 摩尔折射率: 138.3968 cm^3
• 极化性: 48.62342 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: 2.26
• LOG S: -4.6
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6