N-[1-(1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase编号: 379567
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C#CCCO)cc1)NC(=O)C(C)(C)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C24H32N4O2/c1-24(2,3)23(30)26-22-11-14-25-28(22)21-12-15-27(16-13-21)18-20-9-7-19(8-10-20)6-4-5-17-29/h7-11,14,21,29H,5,12-13,15-18H2,1-3H3,(H,26,30)
• InChIKey: DFJXOSRQPOLJNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.375835
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41517514
• LogD (pH = 7.4): 2.169742
• Log P: 3.2740784
• 摩尔折射率: 130.0466 cm^3
• 极化性: 45.77835 Å^3
• 极化表面积: 70.39 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: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -5.67
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 8