2-(2-fluoro-5-methoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

• ChemBase编号: 589634
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: c1(c2ncc(CN3CCCC3)cc2)c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1ccc(cn1)CN1CCCC1)F
• InChI: InChI=1S/C17H19FN2O/c1-21-14-5-6-16(18)15(10-14)17-7-4-13(11-19-17)12-20-8-2-3-9-20/h4-7,10-11H,2-3,8-9,12H2,1H3
• InChIKey: VJDOFUDLVVRJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine
• 别名: 2-(2-fluoro-5-methoxyphenyl)-5-(pyrrolidin-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.083496444
• LogD (pH = 7.4): 1.5067189
• Log P: 3.120874
• 摩尔折射率: 81.4286 cm^3
• 极化性: 32.56024 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.8
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4