3-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine

• ChemBase编号: 317779
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: C1(C(C1)(C)C)(C(=O)N1CC(C1)c1cnccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C20H21FN2O/c1-19(2)13-20(19,16-5-7-17(21)8-6-16)18(24)23-11-15(12-23)14-4-3-9-22-10-14/h3-10,15H,11-13H2,1-2H3
• InChIKey: KESTVGMDRZFKRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine
• IUPAC传统名: 3-{1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]azetidin-3-yl}pyridine
• 别名: 3-(1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8157136
• LogD (pH = 7.4): 2.8991323
• Log P: 2.9003363
• 摩尔折射率: 90.7455 cm^3
• 极化性: 34.993504 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: 2.83
• LOG S: -2.68
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3