ethyl 4-benzyl-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxylate

• ChemBase编号: 521902
• 分子式: C25H31NO3S
• 平均质量: 425.58354
• 单一同位素质量: 425.20246486
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2sc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(s1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C25H31NO3S/c1-4-29-23(27)25(18-20-8-6-5-7-9-20)14-16-26(17-15-25)19-22-11-10-21(30-22)12-13-24(2,3)28/h5-11,28H,4,14-19H2,1-3H3
• InChIKey: ZFQRRGMPAGAWLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-benzyl-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-benzyl-1-{[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 4-benzyl-1-{[5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-thienyl]methyl}-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.64941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.584805
• LogD (pH = 7.4): 4.3513136
• Log P: 5.0738087
• 摩尔折射率: 119.8761 cm^3
• 极化性: 47.275654 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.84
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7