2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)acetic acid

• ChemBase编号: 860734
• 分子式: C15H18F3NO2
• 平均质量: 301.3041296
• 单一同位素质量: 301.12896348
• SMILES: C(c1c(CN2C(CC(=O)O)CCCC2)cccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC1CCCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H18F3NO2/c16-15(17,18)13-7-2-1-5-11(13)10-19-8-4-3-6-12(19)9-14(20)21/h1-2,5,7,12H,3-4,6,8-10H2,(H,20,21)
• InChIKey: MTANGHYOVORMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)acetic acid
• IUPAC传统名: (1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)acetic acid
• 别名: {1-[2-(trifluoromethyl)benzyl]piperidin-2-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6165714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.69167227
• LogD (pH = 7.4): 0.67272824
• Log P: 0.69420564
• 摩尔折射率: 73.1706 cm^3
• 极化性: 27.469353 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5