5-fluoro-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine

• ChemBase编号: 462420
• 分子式: C17H19FN2
• 平均质量: 270.3445632
• 单一同位素质量: 270.15322684
• SMILES: N1(C(c2cc(c3ncc(cc3)F)ccc2)C)CCCC1
• Canonical SMILES: Fc1ccc(nc1)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C17H19FN2/c1-13(20-9-2-3-10-20)14-5-4-6-15(11-14)17-8-7-16(18)12-19-17/h4-8,11-13H,2-3,9-10H2,1H3
• InChIKey: KKXYPLXFJSSNAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• IUPAC传统名: 5-fluoro-2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridine
• 别名: 5-fluoro-2-[3-(1-pyrrolidin-1-ylethyl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29273644
• LogD (pH = 7.4): 1.5205681
• Log P: 3.6951203
• 摩尔折射率: 79.3842 cm^3
• 极化性: 31.90387 Å^3
• 极化表面积: 16.13 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: 2.87
• LOG S: -2.62
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3