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

• ChemBase编号: 620862
• 分子式: C19H23F2N3OS
• 平均质量: 379.4672264
• 单一同位素质量: 379.15298981
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C19H23F2N3OS/c1-2-5-17-18(26-23-22-17)19(25)24-11-4-6-13(12-24)9-10-14-15(20)7-3-8-16(14)21/h3,7-8,13H,2,4-6,9-12H2,1H3
• InChIKey: MZPLMLJBVDNJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(4-propyl-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): 4.792574
• LogD (pH = 7.4): 4.792574
• Log P: 4.792574
• 摩尔折射率: 99.1747 cm^3
• 极化性: 36.667824 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.5
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6