ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 380110
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: c1(oc(cc1)COC)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H31NO5/c1-3-27-22(25)23(13-16-28-19-7-5-4-6-8-19)11-14-24(15-12-23)17-20-9-10-21(29-20)18-26-2/h4-10H,3,11-18H2,1-2H3
• InChIKey: YRFZEPMOJVTLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[5-(methoxymethyl)furan-2-yl]methyl}-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-{[5-(methoxymethyl)-2-furyl]methyl}-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1182487
• LogD (pH = 7.4): 2.8062708
• Log P: 3.2445357
• 摩尔折射率: 111.6264 cm^3
• 极化性: 43.656033 Å^3
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -3.25
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 8