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

• ChemBase编号: 782036
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H27N5OS/c1-12-15-16(20(2)19-12)18-17(24-15)21-8-5-14(6-9-21)22-7-3-4-13(10-22)11-23/h13-14,23H,3-11H2,1-2H3
• InChIKey: APUHMDHJTMFCDU-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-3-yl]methanol
• IUPAC传统名: [1-(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)piperidin-3-yl]methanol
• 别名: [1'-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431449
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8563683
• LogD (pH = 7.4): -0.24389036
• Log P: 1.3230319
• 摩尔折射率: 108.6222 cm^3
• 极化性: 37.380592 Å^3
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.83
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 3