ethyl 4-(2-methoxyethyl)-1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidine-4-carboxylate

• ChemBase编号: 564161
• 分子式: C20H29NO4S
• 平均质量: 379.51356
• 单一同位素质量: 379.18172941
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)Cc1ccc(cc1)SC)C(=O)OCC
• InChI: InChI=1S/C20H29NO4S/c1-4-25-19(23)20(11-14-24-2)9-12-21(13-10-20)18(22)15-16-5-7-17(26-3)8-6-16/h5-8H,4,9-15H2,1-3H3
• InChIKey: DPPYAUQCAMQOEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-{[4-(methylthio)phenyl]acetyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6624641
• LogD (pH = 7.4): 2.6624644
• Log P: 2.6624644
• 摩尔折射率: 105.4216 cm^3
• 极化性: 41.092335 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: 3.96
• LOG S: -3.46
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5