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

• ChemBase编号: 705573
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12nc(sc1c(nn2C)C)N1CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-17-18(22(2)21-13)20-19(26-17)23-9-5-6-14(11-23)12-25-16-8-4-7-15(10-16)24-3/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3
• InChIKey: FUPMQUKMWKQOJY-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}-3-(3-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-3-(3-methoxyphenoxymethyl)piperidine
• 别名: 5-{3-[(3-methoxyphenoxy)methyl]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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4726114
• LogD (pH = 7.4): 3.472705
• Log P: 3.472706
• 摩尔折射率: 113.8942 cm^3
• 极化性: 39.541866 Å^3
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.67
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5