ethyl 5-[({1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidin-3-yl}formamido)methyl]furan-2-carboxylate

• ChemBase编号: 602672
• 分子式: C20H29N3O6
• 平均质量: 407.46076
• 单一同位素质量: 407.20563566
• SMILES: N1(C(=O)CCC(C(=O)NCc2oc(C(=O)OCC)cc2)C1)CCN1CCOCC1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)C1CCC(=O)N(C1)CCN1CCOCC1
• InChI: InChI=1S/C20H29N3O6/c1-2-28-20(26)17-5-4-16(29-17)13-21-19(25)15-3-6-18(24)23(14-15)8-7-22-9-11-27-12-10-22/h4-5,15H,2-3,6-14H2,1H3,(H,21,25)
• InChIKey: SKRXRGPTVSCMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[({1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidin-3-yl}formamido)methyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[({1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidin-3-yl}formamido)methyl]furan-2-carboxylate
• 别名: ethyl 5-{[({1-[2-(4-morpholinyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)amino]methyl}-2-furoate

理论计算性质

JChem

• Acid pKa: 13.498448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1306844
• LogD (pH = 7.4): -0.28547743
• Log P: -0.25082928
• 摩尔折射率: 105.3089 cm^3
• 极化性: 40.68871 Å^3
• 极化表面积: 101.32 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: 7
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.41
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7