3-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 689447
• 分子式: C17H20FN3OS
• 平均质量: 333.4236032
• 单一同位素质量: 333.1311115
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3)CCC2)c(nns1)C
• Canonical SMILES: Fc1ccccc1CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H20FN3OS/c1-12-16(23-20-19-12)17(22)21-10-4-5-13(11-21)8-9-14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-11H2,1H3
• InChIKey: YTXHFUSRRDQYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-fluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2-fluorophenyl)ethyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5047674
• LogD (pH = 7.4): 3.5047677
• Log P: 3.5047677
• 摩尔折射率: 89.7304 cm^3
• 极化性: 33.263763 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4