1-(2-chloro-4-fluorobenzoyl)-3-(2,5-difluorobenzoyl)piperidine

• ChemBase编号: 380722
• 分子式: C19H15ClF3NO2
• 平均质量: 381.7761096
• 单一同位素质量: 381.07434107
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)N1CCCC(C1)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H15ClF3NO2/c20-16-9-13(22)3-5-14(16)19(26)24-7-1-2-11(10-24)18(25)15-8-12(21)4-6-17(15)23/h3-6,8-9,11H,1-2,7,10H2
• InChIKey: FDQUKMCTDNZDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluorobenzoyl)-3-(2,5-difluorobenzoyl)piperidine
• IUPAC传统名: 1-(2-chloro-4-fluorobenzoyl)-3-(2,5-difluorobenzoyl)piperidine
• 别名: [1-(2-chloro-4-fluorobenzoyl)-3-piperidinyl](2,5-difluorophenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.325212
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.286646
• LogD (pH = 7.4): 4.286646
• Log P: 4.286646
• 摩尔折射率: 92.4288 cm^3
• 极化性: 34.224026 Å^3
• 极化表面积: 37.38 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: 3.85
• LOG S: -5.31
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3