ethyl 5-[({6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 827695
• 分子式: C21H25N3O5
• 平均质量: 399.4403
• 单一同位素质量: 399.17942092
• SMILES: N1(C(=O)CCC(C(=O)NCc2oc(C(=O)OCC)cc2)C1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C21H25N3O5/c1-2-28-21(27)18-8-7-17(29-18)13-23-20(26)15-6-9-19(25)24(14-15)12-10-16-5-3-4-11-22-16/h3-5,7-8,11,15H,2,6,9-10,12-14H2,1H3,(H,23,26)
• InChIKey: BYWBPKJUFQWALJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}formamido)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}formamido)methyl]furan-2-carboxylate
• 别名: ethyl 5-{[({6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}carbonyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 13.261666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73033905
• LogD (pH = 7.4): 0.773727
• Log P: 0.77431196
• 摩尔折射率: 104.8482 cm^3
• 极化性: 40.48132 Å^3
• 极化表面积: 101.74 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: 1
• Log P: 0.98
• LOG S: -3.94
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7