2-phenyl-N-[1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 582040
• 分子式: C24H25F3N4O
• 平均质量: 442.4767096
• 单一同位素质量: 442.1980461
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C24H25F3N4O/c25-24(26,27)20-8-6-19(7-9-20)17-30-14-11-21(12-15-30)31-22(10-13-28-31)29-23(32)16-18-4-2-1-3-5-18/h1-10,13,21H,11-12,14-17H2,(H,29,32)
• InChIKey: IJYVUVHJUZPRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-phenyl-N-[2-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]acetamide
• 别名: 2-phenyl-N-(1-{1-[4-(trifluoromethyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.409972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3740019
• LogD (pH = 7.4): 3.1355371
• Log P: 4.1915746
• 摩尔折射率: 129.837 cm^3
• 极化性: 43.93772 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.95
• LOG S: -7.04
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6