ethyl 4-(2-methoxyethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-4-carboxylate

• ChemBase编号: 606718
• 分子式: C18H27NO5S
• 平均质量: 369.47568
• 单一同位素质量: 369.16099397
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCOC)oc(cc1)CSC
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)c1ccc(o1)CSC)C(=O)OCC
• InChI: InChI=1S/C18H27NO5S/c1-4-23-17(21)18(9-12-22-2)7-10-19(11-8-18)16(20)15-6-5-14(24-15)13-25-3/h5-6H,4,7-13H2,1-3H3
• InChIKey: XJSGGCTUBWCISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7494509
• LogD (pH = 7.4): 1.7494509
• Log P: 1.7494509
• 摩尔折射率: 98.5292 cm^3
• 极化性: 37.819435 Å^3
• 极化表面积: 68.98 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: 1.36
• LOG S: -3.75
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 5