ethyl 4-(2-phenoxyethyl)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 376922
• 分子式: C21H27NO3S
• 平均质量: 373.50898
• 单一同位素质量: 373.17116473
• SMILES: C1(C(=O)OCC)(CCN(Cc2sccc2)CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H27NO3S/c1-2-24-20(23)21(12-15-25-18-7-4-3-5-8-18)10-13-22(14-11-21)17-19-9-6-16-26-19/h3-9,16H,2,10-15,17H2,1H3
• InChIKey: PRHAGQIVBZRUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-phenoxyethyl)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-phenoxyethyl)-1-(thiophen-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-phenoxyethyl)-1-(2-thienylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6116313
• LogD (pH = 7.4): 3.3847735
• Log P: 4.3013926
• 摩尔折射率: 104.6808 cm^3
• 极化性: 41.067772 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -3.77
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7