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

• ChemBase编号: 583937
• 分子式: C23H28N2O4S
• 平均质量: 428.54442
• 单一同位素质量: 428.17697839
• SMILES: C(=O)(N1CC(C(=O)OCC)(CCOc2ccccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cccnc1SC)CCOc1ccccc1
• InChI: InChI=1S/C23H28N2O4S/c1-3-28-22(27)23(13-16-29-18-9-5-4-6-10-18)12-8-15-25(17-23)21(26)19-11-7-14-24-20(19)30-2/h4-7,9-11,14H,3,8,12-13,15-17H2,1-2H3
• InChIKey: JCRHMIJGHPHEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9057407
• LogD (pH = 7.4): 3.906013
• Log P: 3.9060166
• 摩尔折射率: 118.8815 cm^3
• 极化性: 45.899837 Å^3
• 极化表面积: 68.73 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: 5
• 质子供体: 0
• Log P: 4.52
• LOG S: -4.37
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6