3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine

• ChemBase编号: 542261
• 分子式: C17H19FN2OS
• 平均质量: 318.4089632
• 单一同位素质量: 318.12021246
• SMILES: c1(C(=O)N2CC(CCc3cc(F)ccc3)CCC2)ncsc1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)c1cscn1
• InChI: InChI=1S/C17H19FN2OS/c18-15-5-1-3-13(9-15)6-7-14-4-2-8-20(10-14)17(21)16-11-22-12-19-16/h1,3,5,9,11-12,14H,2,4,6-8,10H2
• InChIKey: ZRBJERIUXVWTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6968632
• LogD (pH = 7.4): 3.6968637
• Log P: 3.6968637
• 摩尔折射率: 85.8932 cm^3
• 极化性: 32.31898 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.9
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4