3-benzoyl-1-(2,4-difluorobenzoyl)piperidine

• ChemBase编号: 448111
• 分子式: C19H17F2NO2
• 平均质量: 329.3405864
• 单一同位素质量: 329.12273523
• SMILES: C(=O)(c1c(cc(cc1)F)F)N1CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C19H17F2NO2/c20-15-8-9-16(17(21)11-15)19(24)22-10-4-7-14(12-22)18(23)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,14H,4,7,10,12H2
• InChIKey: DCGLMGQHNHWKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzoyl-1-(2,4-difluorobenzoyl)piperidine
• IUPAC传统名: 3-benzoyl-1-(2,4-difluorobenzoyl)piperidine
• 别名: [1-(2,4-difluorobenzoyl)-3-piperidinyl](phenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.390095
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.539899
• LogD (pH = 7.4): 3.5398993
• Log P: 3.5398993
• 摩尔折射率: 87.4076 cm^3
• 极化性: 32.4927 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: 2.25
• LOG S: -3.52
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3