3-(2,5-difluorobenzoyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine

• ChemBase编号: 432686
• 分子式: C15H13F2N3O2S
• 平均质量: 337.3444264
• 单一同位素质量: 337.06965411
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1nsnc1)F
• InChI: InChI=1S/C15H13F2N3O2S/c16-10-3-4-12(17)11(6-10)14(21)9-2-1-5-20(8-9)15(22)13-7-18-23-19-13/h3-4,6-7,9H,1-2,5,8H2
• InChIKey: VFLDPOWWHVJOKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine
• 别名: (2,5-difluorophenyl)[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.324498
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3082013
• LogD (pH = 7.4): 2.3082013
• Log P: 2.3082013
• 摩尔折射率: 81.8118 cm^3
• 极化性: 29.681852 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.97
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3