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

• ChemBase编号: 821341
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H32N4O2/c1-15-12-17(13-16(2)20(15)27)14-25-10-7-18(8-11-25)26-19(6-9-23-26)24-21(28)22(3,4)5/h6,9,12-13,18,27H,7-8,10-11,14H2,1-5H3,(H,24,28)
• InChIKey: DAOJSFBLWRAFRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.2208
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.050341
• LogD (pH = 7.4): 2.7814953
• Log P: 3.831535
• 摩尔折射率: 124.9071 cm^3
• 极化性: 43.034363 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: 3.0
• LOG S: -5.31
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5