ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 547247
• 分子式: C21H26N2O3S2
• 平均质量: 418.57274
• 单一同位素质量: 418.1384847
• SMILES: c1(nc(sc1)SC)C(=O)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csc(n1)SC)Cc1ccccc1C
• InChI: InChI=1S/C21H26N2O3S2/c1-4-26-19(25)21(12-16-9-6-5-8-15(16)2)10-7-11-23(14-21)18(24)17-13-28-20(22-17)27-3/h5-6,8-9,13H,4,7,10-12,14H2,1-3H3
• InChIKey: QTULTHBICAHFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.007877
• LogD (pH = 7.4): 5.007877
• Log P: 5.007877
• 摩尔折射率: 113.9822 cm^3
• 极化性: 43.85581 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -3.38
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4