4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 705453
• 分子式: C18H18F3N3O3
• 平均质量: 381.3490296
• 单一同位素质量: 381.13002611
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)14-5-3-11(4-6-14)16(25)12-2-1-7-24(9-12)10-13-8-22-23-15(13)17(26)27/h3-6,8,12H,1-2,7,9-10H2,(H,22,23)(H,26,27)
• InChIKey: WIABKEUCGFCJCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid
• 别名: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8029184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39620873
• LogD (pH = 7.4): 0.2450916
• Log P: 0.39636746
• 摩尔折射率: 93.191 cm^3
• 极化性: 34.006474 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.92
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5