ethyl 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 706131
• 分子式: C28H33NO4
• 平均质量: 447.56592
• 单一同位素质量: 447.24095854
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCc1ccccc1)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)C(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H33NO4/c1-4-33-26(31)28(17-15-22-8-6-5-7-9-22)18-20-29(21-19-28)25(30)24-12-10-23(11-13-24)14-16-27(2,3)32/h5-13,32H,4,15,17-21H2,1-3H3
• InChIKey: WUCCRXWIZIMBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoyl]-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzoyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.70963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8296523
• LogD (pH = 7.4): 4.8296523
• Log P: 4.8296523
• 摩尔折射率: 128.1322 cm^3
• 极化性: 49.924088 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -7.84
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 7