2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 536807
• 分子式: C17H14ClF3N2O
• 平均质量: 354.7540696
• 单一同位素质量: 354.07467542
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(C(F)(F)F)c(cc2)Cl)nccc1
• Canonical SMILES: O=C(c1cccnc1c1ccc(c(c1)C(F)(F)F)Cl)N1CCCC1
• InChI: InChI=1S/C17H14ClF3N2O/c18-14-6-5-11(10-13(14)17(19,20)21)15-12(4-3-7-22-15)16(24)23-8-1-2-9-23/h3-7,10H,1-2,8-9H2
• InChIKey: UQIQGZXKLWBGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyrrolidine-1-carbonyl)pyridine
• 别名: 2-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9716663
• LogD (pH = 7.4): 3.9742985
• Log P: 3.974332
• 摩尔折射率: 85.8566 cm^3
• 极化性: 32.777847 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3