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

• ChemBase编号: 434977
• 分子式: C27H33NO4
• 平均质量: 435.55522
• 单一同位素质量: 435.24095854
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(C#CCCO)cc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1ccc(cc1)C#CCCO
• InChI: InChI=1S/C27H33NO4/c1-2-31-26(30)27(17-21-32-25-9-4-3-5-10-25)15-18-28(19-16-27)22-24-13-11-23(12-14-24)8-6-7-20-29/h3-5,9-14,29H,2,7,15-22H2,1H3
• InChIKey: KNPBVSCUYHRRJL-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}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[4-(4-hydroxybut-1-yn-1-yl)phenyl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(4-hydroxy-1-butyn-1-yl)benzyl]-4-(2-phenoxyethyl)-4-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): 1.8254892
• LogD (pH = 7.4): 3.5974023
• Log P: 4.3836665
• 摩尔折射率: 124.9937 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: 4.2
• LOG S: -5.25
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 10