3-[2-(2,6-difluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 713871
• 分子式: C17H19F2N3OS
• 平均质量: 351.4140664
• 单一同位素质量: 351.12168968
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(nns1)C
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1snnc1C)F
• InChI: InChI=1S/C17H19F2N3OS/c1-11-16(24-21-20-11)17(23)22-9-3-4-12(10-22)7-8-13-14(18)5-2-6-15(13)19/h2,5-6,12H,3-4,7-10H2,1H3
• InChIKey: GIFPPMMYYAVMNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)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): 3.6474693
• LogD (pH = 7.4): 3.6474695
• Log P: 3.6474695
• 摩尔折射率: 89.9468 cm^3
• 极化性: 33.02129 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: 3.0
• LOG S: -4.44
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4