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

• ChemBase编号: 433347
• 分子式: C27H33NO3
• 平均质量: 419.55582
• 单一同位素质量: 419.24604392
• SMILES: C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H33NO3/c1-4-31-25(29)27(20-23-8-6-5-7-9-23)16-18-28(19-17-27)21-24-12-10-22(11-13-24)14-15-26(2,3)30/h5-13,30H,4,16-21H2,1-3H3
• InChIKey: WWYLKNZCZWLOLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 13.715975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3851395
• LogD (pH = 7.4): 4.159263
• Log P: 5.028488
• 摩尔折射率: 123.2021 cm^3
• 极化性: 48.63485 Å^3

Provided by Chembridge

• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.79