4-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 338431
• 分子式: C14H15FN4OS
• 平均质量: 306.3585032
• 单一同位素质量: 306.09506034
• SMILES: n1c(NC(=O)N2CCC(CC2)F)snc1c1ccccc1
• Canonical SMILES: FC1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C14H15FN4OS/c15-11-6-8-19(9-7-11)14(20)17-13-16-12(18-21-13)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,17,18,20)
• InChIKey: HUBDMEFSHDGILR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-fluoro-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.37
• LOG S: -3.46
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 91.3294 cm^3
• 极化性: 29.937675 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 10.219926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9725285
• LogD (pH = 7.4): 2.9719033
• Log P: 2.9725373