1-(2-chloro-6-fluorobenzoyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

• ChemBase编号: 845707
• 分子式: C20H20ClF2NO
• 平均质量: 363.8287064
• 单一同位素质量: 363.12014839
• SMILES: C(=O)(c1c(F)cccc1Cl)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C20H20ClF2NO/c21-17-4-1-5-18(23)19(17)20(25)24-12-2-3-15(13-24)7-6-14-8-10-16(22)11-9-14/h1,4-5,8-11,15H,2-3,6-7,12-13H2
• InChIKey: IOEOVIVOFPDNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-6-fluorobenzoyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(2-chloro-6-fluorobenzoyl)-3-[2-(4-fluorophenyl)ethyl]piperidine
• 别名: 1-(2-chloro-6-fluorobenzoyl)-3-[2-(4-fluorophenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.398967
• LogD (pH = 7.4): 5.3989673
• Log P: 5.3989673
• 摩尔折射率: 96.078 cm^3
• 极化性: 36.089546 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.48
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4