ethyl 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate

• ChemBase编号: 664453
• 分子式: C28H35NO3
• 平均质量: 433.5824
• 单一同位素质量: 433.26169399
• SMILES: C(#Cc1ccc(CN2CCC(C(=O)OCC)(CCc3ccccc3)CC2)cc1)C(O)(C)C
• Canonical SMILES: CCOC(=O)C1(CCc2ccccc2)CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C28H35NO3/c1-4-32-26(30)28(17-15-23-8-6-5-7-9-23)18-20-29(21-19-28)22-25-12-10-24(11-13-25)14-16-27(2,3)31/h5-13,31H,4,15,17-22H2,1-3H3
• InChIKey: ZOCVGBOVAZKJLA-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)phenyl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(2-phenylethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-(2-phenylethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.715975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8161507
• LogD (pH = 7.4): 4.5901527
• Log P: 5.473057
• 摩尔折射率: 127.8031 cm^3
• 极化性: 50.479908 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.88
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8