N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide

• ChemBase编号: 432185
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: c1(cn(nc1)C)NC(=O)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-25-11-16(9-23-25)24-17(27)12-26-8-2-3-14(10-26)18(28)13-4-6-15(7-5-13)19(20,21)22/h4-7,9,11,14H,2-3,8,10,12H2,1H3,(H,24,27)
• InChIKey: MYEXDBSMIYDYFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5852939
• LogD (pH = 7.4): 2.3627543
• Log P: 2.3914204
• 摩尔折射率: 111.2721 cm^3
• 极化性: 36.394836 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.64
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5