N-(1-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

• ChemBase编号: 834290
• 分子式: C20H27ClN4O2
• 平均质量: 390.90698
• 单一同位素质量: 390.1822538
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)Cl)O)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)O
• InChI: InChI=1S/C20H27ClN4O2/c1-20(2,3)19(27)23-18-6-9-22-25(18)16-7-10-24(11-8-16)13-14-12-15(21)4-5-17(14)26/h4-6,9,12,16,26H,7-8,10-11,13H2,1-3H3,(H,23,27)
• InChIKey: YAGFPYTUSJXVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6780725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.83544517
• LogD (pH = 7.4): 2.4682307
• Log P: 2.7288897
• 摩尔折射率: 119.6295 cm^3
• 极化性: 41.375183 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.09
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5