2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 859920
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: C(c1ccc(C(=O)C2CN(Cc3c(C(=O)O)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-9-7-14(8-10-17)19(26)16-5-3-11-25(13-16)12-15-4-1-2-6-18(15)20(27)28/h1-2,4,6-10,16H,3,5,11-13H2,(H,27,28)
• InChIKey: WCBWJXGVJVWBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.225188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7053485
• LogD (pH = 7.4): 1.6767491
• Log P: 1.7057745
• 摩尔折射率: 99.8756 cm^3
• 极化性: 37.02918 Å^3
• 极化表面积: 57.61 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: 4.37
• LOG S: -5.79
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5