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

• ChemBase编号: 842979
• 分子式: C21H26N2O4S2
• 平均质量: 434.57214
• 单一同位素质量: 434.13339932
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1csc(n1)SC)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O4S2/c1-4-27-19(25)21(13-15-5-7-16(26-2)8-6-15)9-11-23(12-10-21)18(24)17-14-29-20(22-17)28-3/h5-8,14H,4,9-13H2,1-3H3
• InChIKey: ODMUVGJCYUXZCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1808767
• LogD (pH = 7.4): 4.1808767
• Log P: 4.1808767
• 摩尔折射率: 115.5582 cm^3
• 极化性: 44.631348 Å^3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.22
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 4