4-(2-methyl-1H-imidazol-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 364011
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2nc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)c1cccc(n1)C(F)(F)F)n1ccnc1C
• InChI: InChI=1S/C16H17F3N4O2/c1-11-20-7-10-23(11)15(14(24)25)5-8-22(9-6-15)13-4-2-3-12(21-13)16(17,18)19/h2-4,7,10H,5-6,8-9H2,1H3,(H,24,25)
• InChIKey: MLHAENQUFZBKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-[6-(trifluoromethyl)pyridin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8524632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1625385
• LogD (pH = 7.4): 0.81942105
• Log P: 1.1459669
• 摩尔折射率: 84.1825 cm^3
• 极化性: 30.83308 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.27
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3