1-(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)piperidin-4-ol

• ChemBase编号: 471591
• 分子式: C16H25N5OS
• 平均质量: 335.4676
• 单一同位素质量: 335.17798145
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H25N5OS/c1-11-14-15(19(2)18-11)17-16(23-14)21-7-3-12(4-8-21)20-9-5-13(22)6-10-20/h12-13,22H,3-10H2,1-2H3
• InChIKey: LZFNJSBTMMQSQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.092535
• LogD (pH = 7.4): -0.34999028
• Log P: 0.82087445
• 摩尔折射率: 103.903 cm^3
• 极化性: 35.54355 Å^3
• 极化表面积: 57.42 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.19
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 2