4,4-difluoro-1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidine

• ChemBase编号: 513217
• 分子式: C17H20F3NO
• 平均质量: 311.3420096
• 单一同位素质量: 311.14969893
• SMILES: C1(C(C1)(C)C)(C(=O)N1CCC(CC1)(F)F)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H20F3NO/c1-15(2)11-17(15,12-3-5-13(18)6-4-12)14(22)21-9-7-16(19,20)8-10-21/h3-6H,7-11H2,1-2H3
• InChIKey: WMRCHWCFEVBZTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4-difluoro-1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidine
• IUPAC传统名: 4,4-difluoro-1-[1-(4-fluorophenyl)-2,2-dimethylcyclopropanecarbonyl]piperidine
• 别名: 4,4-difluoro-1-{[1-(4-fluorophenyl)-2,2-dimethylcyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6861703
• LogD (pH = 7.4): 3.6861706
• Log P: 3.6861706
• 摩尔折射率: 77.0972 cm^3
• 极化性: 29.49752 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.24
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 2