N-(1-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 355972
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)OC)OCC)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C23H34N4O3/c1-6-30-20-15-17(7-8-19(20)29-5)16-26-13-10-18(11-14-26)27-21(9-12-24-27)25-22(28)23(2,3)4/h7-9,12,15,18H,6,10-11,13-14,16H2,1-5H3,(H,25,28)
• InChIKey: AKIUPSWUJQEBEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.378453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82152843
• LogD (pH = 7.4): 2.5890365
• Log P: 3.3203883
• 摩尔折射率: 130.5188 cm^3
• 极化性: 45.77926 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: 2.95
• LOG S: -5.04
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5