2-ethoxy-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine

• ChemBase编号: 593828
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: N1(C(CC1)c1ccc(cc1)F)Cc1cnc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cn1)CN1CCC1c1ccc(cc1)F
• InChI: InChI=1S/C17H19FN2O/c1-2-21-17-8-3-13(11-19-17)12-20-10-9-16(20)14-4-6-15(18)7-5-14/h3-8,11,16H,2,9-10,12H2,1H3
• InChIKey: ZOKVIXRXNJZNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-ethoxy-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine
• 别名: 2-ethoxy-5-{[2-(4-fluorophenyl)azetidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9553642
• LogD (pH = 7.4): 3.2016487
• Log P: 3.3059413
• 摩尔折射率: 81.3647 cm^3
• 极化性: 31.191936 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.51
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5