2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azetidine

• ChemBase编号: 440571
• 分子式: C19H17F2NO
• 平均质量: 313.3411864
• 单一同位素质量: 313.12782061
• SMILES: C1(C(=O)N2C(CC2)c2ccc(cc2)F)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C19H17F2NO/c20-15-5-1-13(2-6-15)17-9-12-22(17)18(23)19(10-11-19)14-3-7-16(21)8-4-14/h1-8,17H,9-12H2
• InChIKey: LUCLVWLCHZUJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azetidine
• IUPAC传统名: 2-(4-fluorophenyl)-1-[1-(4-fluorophenyl)cyclopropanecarbonyl]azetidine
• 别名: 2-(4-fluorophenyl)-1-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}azetidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.844757
• LogD (pH = 7.4): 3.844757
• Log P: 3.844757
• 摩尔折射率: 83.8665 cm^3
• 极化性: 31.885384 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.36
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3