ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 319431
• 分子式: C20H29NO4S
• 平均质量: 379.51356
• 单一同位素质量: 379.18172941
• SMILES: N1(C(=O)CCSC)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)CCSC
• InChI: InChI=1S/C20H29NO4S/c1-3-24-19(23)20(12-15-25-17-7-5-4-6-8-17)10-13-21(14-11-20)18(22)9-16-26-2/h4-8H,3,9-16H2,1-2H3
• InChIKey: BEIUXZGCFWJKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(methylsulfanyl)propanoyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(methylthio)propanoyl]-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): 2.9490757
• LogD (pH = 7.4): 2.9490757
• Log P: 2.9490757
• 摩尔折射率: 104.5307 cm^3
• 极化性: 41.098106 Å^3
• 极化表面积: 55.84 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: 2.96
• LOG S: -3.81
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 7