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

• ChemBase编号: 781002
• 分子式: C19H23F2N3OS
• 平均质量: 379.4672264
• 单一同位素质量: 379.15298981
• SMILES: c1(c(nns1)C(C)C)C(=O)N1CC(CCc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)C(=O)c1snnc1C(C)C
• InChI: InChI=1S/C19H23F2N3OS/c1-12(2)17-18(26-23-22-17)19(25)24-9-3-4-13(11-24)5-6-14-7-8-15(20)10-16(14)21/h7-8,10,12-13H,3-6,9,11H2,1-2H3
• InChIKey: JJVRZEDHTVZKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[4-(propan-2-yl)-1,2,3-thiadiazole-5-carbonyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-(4-isopropyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(4-isopropyl-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): 4.8909917
• LogD (pH = 7.4): 4.8909917
• Log P: 4.8909917
• 摩尔折射率: 99.1482 cm^3
• 极化性: 36.66608 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.35
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 5