ethyl 1-[2-(methylsulfanyl)acetyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 371299
• 分子式: C19H27NO4S
• 平均质量: 365.48698
• 单一同位素质量: 365.16607935
• SMILES: C1(CN(C(=O)CSC)CCC1)(C(=O)OCC)CCOc1ccccc1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(CCOc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C19H27NO4S/c1-3-23-18(22)19(11-13-24-16-8-5-4-6-9-16)10-7-12-20(15-19)17(21)14-25-2/h4-6,8-9H,3,7,10-15H2,1-2H3
• InChIKey: SSTBHSGLLBKUTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(methylsulfanyl)acetyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(methylsulfanyl)acetyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-[(methylthio)acetyl]-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6604145
• LogD (pH = 7.4): 2.6604145
• Log P: 2.6604145
• 摩尔折射率: 99.7757 cm^3
• 极化性: 39.262188 Å^3
• 极化表面积: 55.84 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: 3.85
• LOG S: -3.5
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6