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

• ChemBase编号: 424543
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(C#CC(O)(C)C)cc2)CCC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-4-31-25(29)27(19-23-9-6-5-7-10-23)16-8-18-28(21-27)20-24-13-11-22(12-14-24)15-17-26(2,3)30/h5-7,9-14,30H,4,8,16,18-21H2,1-3H3
• InChIKey: AMFRTTGSVWNKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9838125
• LogD (pH = 7.4): 3.5775354
• Log P: 5.184396
• 摩尔折射率: 123.0481 cm^3
• 极化性: 48.634842 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: 4.95
• LOG S: -5.6
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7