1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(4-fluorophenyl)piperidine

• ChemBase编号: 496494
• 分子式: C17H19FN4S
• 平均质量: 330.4229632
• 单一同位素质量: 330.13144585
• SMILES: c12nc(sc1c(nn2C)C)N1C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1c1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H19FN4S/c1-11-15-16(21(2)20-11)19-17(23-15)22-10-4-3-5-14(22)12-6-8-13(18)9-7-12/h6-9,14H,3-5,10H2,1-2H3
• InChIKey: GBVWBVMJPNQIPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(4-fluorophenyl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(4-fluorophenyl)piperidine
• 别名: 5-[2-(4-fluorophenyl)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2532296
• LogD (pH = 7.4): 4.253316
• Log P: 4.253317
• 摩尔折射率: 101.3688 cm^3
• 极化性: 34.162426 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.62
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2