ethyl 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 455431
• 分子式: C21H31NO4S
• 平均质量: 393.54014
• 单一同位素质量: 393.19737948
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)C(=O)OCC
• InChI: InChI=1S/C21H31NO4S/c1-5-26-19(23)21(12-14-25-4)10-6-13-22(16-21)15-18-8-7-17(27-18)9-11-20(2,3)24/h7-8,24H,5-6,10,12-16H2,1-4H3
• InChIKey: ODPVDKRHPHYGOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}-3-(2-methoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-3-(2-methoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.649413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34983104
• LogD (pH = 7.4): 2.0814424
• Log P: 3.3023603
• 摩尔折射率: 106.307 cm^3
• 极化性: 42.074295 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.53
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7