1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 264403
• 分子式: C12H15F3N2O2
• 平均质量: 276.2549096
• 单一同位素质量: 276.10856239
• SMILES: c1(c(cn(c1)CC1NCCCC1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cn(cc1C(F)(F)F)CC1CCCCN1
• InChI: InChI=1S/C12H15F3N2O2/c13-12(14,15)10-7-17(6-9(10)11(18)19)5-8-3-1-2-4-16-8/h6-8,16H,1-5H2,(H,18,19)
• InChIKey: UQHODNJCIKJHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)pyrrole-3-carboxylic acid
• 别名: 1-(piperidin-2-ylmethyl)-4-(trifluoromethyl)-1H-pyrrole-3-carboxylic acid

登记号

• MDL号: MFCD16547505
• PubChem SID: 164320313
• PubChem CID: 47002198

理论计算性质

• Acid pKa: 3.3231833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.115893304
• LogD (pH = 7.4): -0.11433833
• Log P: -0.11389307
• 摩尔折射率: 63.48 cm^3
• 极化性: 23.395649 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.31

产品相关信息

• 纯度: 95%