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

• ChemBase编号: 839363
• 分子式: C26H33NO3S
• 平均质量: 439.61012
• 单一同位素质量: 439.21811492
• SMILES: C1(C(=O)OCC)(CN(Cc2sc(C#CC(O)(C)C)cc2)CCC1)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(s1)C#CC(O)(C)C)CCc1ccccc1
• InChI: InChI=1S/C26H33NO3S/c1-4-30-24(28)26(17-13-21-9-6-5-7-10-21)15-8-18-27(20-26)19-23-12-11-22(31-23)14-16-25(2,3)29/h5-7,9-12,29H,4,8,13,15,17-20H2,1-3H3
• InChIKey: XPTPHHDLOYGETJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.649415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6197102
• LogD (pH = 7.4): 4.3119082
• Log P: 5.674285
• 摩尔折射率: 124.3231 cm^3
• 极化性: 49.117958 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: 4.98
• LOG S: -6.86
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8