2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 672472
• 分子式: C17H16F4N2
• 平均质量: 324.3159528
• 单一同位素质量: 324.1249614
• SMILES: N1(Cc2cc(C(F)(F)F)ccc2F)C(c2ncccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1CN1CCCC1c1ccccn1)C(F)(F)F
• InChI: InChI=1S/C17H16F4N2/c18-14-7-6-13(17(19,20)21)10-12(14)11-23-9-3-5-16(23)15-4-1-2-8-22-15/h1-2,4,6-8,10,16H,3,5,9,11H2
• InChIKey: RCTGFYYYNWNKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-yl)pyridine
• 别名: 2-{1-[2-fluoro-5-(trifluoromethyl)benzyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5153449
• LogD (pH = 7.4): 4.1239
• Log P: 4.141219
• 摩尔折射率: 80.0106 cm^3
• 极化性: 29.744377 Å^3
• 极化表面积: 16.13 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -1.71
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 4