1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 480704
• 分子式: C25H28N4O2S
• 平均质量: 448.58042
• 单一同位素质量: 448.19329716
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: O=C(C1CCCCN1Cc1ccc(s1)C#CC(O)(C)C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C25H28N4O2S/c1-25(2,31)14-13-21-11-12-22(32-21)18-28-16-4-3-6-23(28)24(30)27-19-7-9-20(10-8-19)29-17-5-15-26-29/h5,7-12,15,17,23,31H,3-4,6,16,18H2,1-2H3,(H,27,30)
• InChIKey: KMERUYFSTAOAIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.573951
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7837172
• LogD (pH = 7.4): 4.2352386
• Log P: 4.4240355
• 摩尔折射率: 127.3904 cm^3
• 极化性: 49.258312 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.72
• LOG S: -6.66
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7