2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 438691
• 分子式: C12H13F3N2O2
• 平均质量: 274.2390296
• 单一同位素质量: 274.09291233
• SMILES: N1(C(C(F)(F)F)CCC1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1C(F)(F)F
• InChI: InChI=1S/C12H13F3N2O2/c13-12(14,15)10-4-2-6-17(10)7-9-8(11(18)19)3-1-5-16-9/h1,3,5,10H,2,4,6-7H2,(H,18,19)
• InChIKey: ONDQYHSBNQKVRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid
• 别名: 2-{[2-(trifluoromethyl)pyrrolidin-1-yl]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.7859745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.046549704
• LogD (pH = 7.4): -1.4528251
• Log P: 1.6261888
• 摩尔折射率: 61.8391 cm^3
• 极化性: 23.036219 Å^3
• 极化表面积: 53.43 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: -0.03
• LOG S: -1.18
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3