ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 581931
• 分子式: C22H29NO5
• 平均质量: 387.46936
• 单一同位素质量: 387.20457303
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(cc2)CO)CCC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1ccc(o1)CO)CCOc1ccccc1
• InChI: InChI=1S/C22H29NO5/c1-2-26-21(25)22(12-14-27-18-7-4-3-5-8-18)11-6-13-23(17-22)15-19-9-10-20(16-24)28-19/h3-5,7-10,24H,2,6,11-17H2,1H3
• InChIKey: ZQVGJFOVMALIPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[5-(hydroxymethyl)-2-furyl]methyl}-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.726013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04480506
• LogD (pH = 7.4): 1.8168682
• Log P: 2.7573166
• 摩尔折射率: 106.7212 cm^3
• 极化性: 41.74526 Å^3
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.22
• 极化表面积: 72.14 Å^2
• 可自由旋转的化学键: 8