1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 414990
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(nccc1)c1cc(NC(=O)C2CN(Cc3cc(c(c(c3)C)O)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cc(C)c(c(c1)C)O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C24H28N4O2/c1-17-12-19(13-18(2)23(17)29)15-27-10-4-6-20(16-27)24(30)26-21-7-3-8-22(14-21)28-11-5-9-25-28/h3,5,7-9,11-14,20,29H,4,6,10,15-16H2,1-2H3,(H,26,30)
• InChIKey: DHXIJRBOHRSJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-N-[3-(1H-pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-hydroxy-3,5-dimethylphenyl)methyl]-N-[3-(pyrazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(4-hydroxy-3,5-dimethylbenzyl)-N-[3-(1H-pyrazol-1-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.235483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.212106
• LogD (pH = 7.4): 2.827583
• Log P: 4.141416
• 摩尔折射率: 121.5309 cm^3
• 极化性: 46.025894 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: 4.47
• LOG S: -5.48
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5