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

• ChemBase编号: 383555
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: C1(C(=O)OCC)(CN(Cc2oc(cc2)COC)CCC1)CCOc1ccccc1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C23H31NO5/c1-3-27-22(25)23(13-15-28-19-8-5-4-6-9-19)12-7-14-24(18-23)16-20-10-11-21(29-20)17-26-2/h4-6,8-11H,3,7,12-18H2,1-2H3
• InChIKey: MUHPIYCLCRTNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6882366
• LogD (pH = 7.4): 2.4603171
• Log P: 3.400443
• 摩尔折射率: 111.4724 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: 4.6
• LOG S: -3.22
• 极化表面积: 61.14 Å^2
• 可自由旋转的化学键: 8