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

• ChemBase编号: 734661
• 分子式: C19H21F3N4O2
• 平均质量: 394.3908496
• 单一同位素质量: 394.16166059
• SMILES: C(c1cc(C(=O)C2CN(CC(=O)Nc3cn(nc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-25-11-16(9-23-25)24-17(27)12-26-7-3-5-14(10-26)18(28)13-4-2-6-15(8-13)19(20,21)22/h2,4,6,8-9,11,14H,3,5,7,10,12H2,1H3,(H,24,27)
• InChIKey: HKBVTAMQZKLYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.434823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6039158
• LogD (pH = 7.4): 2.364137
• Log P: 2.3914204
• 摩尔折射率: 111.2721 cm^3
• 极化性: 36.39498 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: 3.08
• LOG S: -4.71
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5