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

• ChemBase编号: 325395
• 分子式: C21H20F3NO3
• 平均质量: 391.3836096
• 单一同位素质量: 391.13952817
• SMILES: C(c1cc(C(=O)C2CN(Cc3c(C(=O)O)cccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H20F3NO3/c22-21(23,24)17-8-3-6-14(11-17)19(26)16-7-4-10-25(13-16)12-15-5-1-2-9-18(15)20(27)28/h1-3,5-6,8-9,11,16H,4,7,10,12-13H2,(H,27,28)
• InChIKey: IHXVVODFUGANTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2260385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7056065
• LogD (pH = 7.4): 1.6754149
• Log P: 1.7059866
• 摩尔折射率: 99.8756 cm^3
• 极化性: 37.029324 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: 4.46
• LOG S: -5.86
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5