N-(1-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 420082
• 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)OC)OC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-31-22-9-8-20(16-23(22)32-2)18-28-14-11-21(12-15-28)29-24(10-13-26-29)27-25(30)17-19-6-4-3-5-7-19/h3-10,13,16,21H,11-12,14-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: LVISYMQHWKRDQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.409969
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49763092
• LogD (pH = 7.4): 2.2653167
• Log P: 2.9983838
• 摩尔折射率: 136.7897 cm^3
• 极化性: 48.0048 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.73
• LOG S: -5.37
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6