ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 459015
• 分子式: C27H33NO4
• 平均质量: 435.55522
• 单一同位素质量: 435.24095854
• SMILES: C1(C(=O)OCC)(CN(Cc2ccc(C#CCCO)cc2)CCC1)CCOc1ccccc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C27H33NO4/c1-2-31-26(30)27(17-20-32-25-10-4-3-5-11-25)16-8-18-28(22-27)21-24-14-12-23(13-15-24)9-6-7-19-29/h3-5,10-15,29H,2,7-8,16-22H2,1H3
• InChIKey: FVQKTSWLELBTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.596411
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4711845
• LogD (pH = 7.4): 3.1565602
• Log P: 4.539574
• 摩尔折射率: 124.8397 cm^3
• 极化性: 49.29839 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.22
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10