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

• ChemBase编号: 741968
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(Oc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12-16-17(21(2)20-12)19-18(25-16)22-10-8-13(9-11-22)24-15-7-5-4-6-14(15)23-3/h4-7,13H,8-11H2,1-3H3
• InChIKey: YNBRLYXLZXPBMU-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}-4-(2-methoxyphenoxy)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(2-methoxyphenoxy)piperidine
• 别名: 5-[4-(2-methoxyphenoxy)piperidin-1-yl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

Provided by Chembridge

• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.3

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9704537
• LogD (pH = 7.4): 2.9705474
• Log P: 2.9705486
• 摩尔折射率: 109.175 cm^3
• 极化性: 37.70557 Å^3
• 极化表面积: 52.41 Å^2