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

• ChemBase编号: 692134
• 分子式: C16H17F2N3OS
• 平均质量: 337.3874864
• 单一同位素质量: 337.10603962
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)nnsc1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1csnn1)F
• InChI: InChI=1S/C16H17F2N3OS/c17-13-4-1-5-14(18)12(13)7-6-11-3-2-8-21(9-11)16(22)15-10-23-20-19-15/h1,4-5,10-11H,2-3,6-9H2
• InChIKey: VKQUWYCKTRBJCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1,2,3-thiadiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7695103
• LogD (pH = 7.4): 3.7695103
• Log P: 3.7695103
• 摩尔折射率: 85.1992 cm^3
• 极化性: 31.275188 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: 2.5
• LOG S: -4.38
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4