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

• ChemBase编号: 571708
• 分子式: C19H29N5O2S
• 平均质量: 391.53086
• 单一同位素质量: 391.20419619
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C19H29N5O2S/c1-4-26-18(25)14-6-5-9-24(12-14)15-7-10-23(11-8-15)19-20-17-16(27-19)13(2)21-22(17)3/h14-15H,4-12H2,1-3H3
• InChIKey: JTXPVJWQWLSQHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7167159
• LogD (pH = 7.4): 1.0153389
• Log P: 2.234535
• 摩尔折射率: 117.9243 cm^3
• 极化性: 41.22336 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.11
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5