ethyl 1-[3-(methylsulfanyl)propanoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase编号: 331663
• 分子式: C20H29NO3S
• 平均质量: 363.51416
• 单一同位素质量: 363.18681479
• SMILES: C1(CN(C(=O)CCSC)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CCc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C20H29NO3S/c1-3-24-19(23)20(13-10-17-8-5-4-6-9-17)12-7-14-21(16-20)18(22)11-15-25-2/h4-6,8-9H,3,7,10-16H2,1-2H3
• InChIKey: RESREYQQVCTWSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 3.7858827
• LogD (pH = 7.4): 3.7858827
• Log P: 3.7858827
• 摩尔折射率: 102.8841 cm^3
• 极化性: 40.41341 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 2

Provided by Chembridge

• 质子供体: 0
• Log P: 4.29
• LOG S: -4.41
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3