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

• ChemBase编号: 482150
• 分子式: C25H31NO3S
• 平均质量: 425.58354
• 单一同位素质量: 425.20246486
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C25H31NO3S/c1-4-29-23(27)25(17-20-9-6-5-7-10-20)14-8-16-26(19-25)18-22-12-11-21(30-22)13-15-24(2,3)28/h5-7,9-12,28H,4,8,14,16-19H2,1-3H3
• InChIKey: RHUUTPZJFVIJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 4.6
• LOG S: -5.65
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.1223109
• LogD (pH = 7.4): 3.786042
• Log P: 5.2297163
• 摩尔折射率: 119.7221 cm^3
• 极化性: 47.27565 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
• Acid pKa: 13.649416
• 质子受体: 3
• 质子供体: 1