ethyl 3-(2-methoxyethyl)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate

• ChemBase编号: 688006
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: C1(C(=O)OCC)(CN(Cc2cnc(nc2)SC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cnc(nc1)SC)C(=O)OCC
• InChI: InChI=1S/C17H27N3O3S/c1-4-23-15(21)17(7-9-22-2)6-5-8-20(13-17)12-14-10-18-16(24-3)19-11-14/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: NIEZHTBCPNSEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-methoxyethyl)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-methoxyethyl)-1-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methoxyethyl)-1-{[2-(methylthio)-5-pyrimidinyl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19141628
• LogD (pH = 7.4): 1.8504887
• Log P: 2.2368863
• 摩尔折射率: 97.4974 cm^3
• 极化性: 37.819176 Å^3
• 极化表面积: 64.55 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: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -1.91
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5