ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 593363
• 分子式: C20H31NO3S
• 平均质量: 365.53004
• 单一同位素质量: 365.20246486
• SMILES: N1(CCC(C(=O)OCC)(CC1)CCOc1ccccc1)C(CSC)C
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(CSC)C
• InChI: InChI=1S/C20H31NO3S/c1-4-23-19(22)20(12-15-24-18-8-6-5-7-9-18)10-13-21(14-11-20)17(2)16-25-3/h5-9,17H,4,10-16H2,1-3H3
• InChIKey: IRPAUSQBRBLTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(methylsulfanyl)propan-2-yl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[1-methyl-2-(methylthio)ethyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8489622
• LogD (pH = 7.4): 2.5548697
• Log P: 3.8729823
• 摩尔折射率: 104.723 cm^3
• 极化性: 41.411213 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.28
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7