ethyl 4-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate

• ChemBase编号: 407614
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(C2CCN(C(=O)OCC)CC2)ccn1)c1oc(cc1)CC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1ccc(o1)CC
• InChI: InChI=1S/C17H23N3O3/c1-3-14-5-6-15(23-14)16-18-9-12-20(16)13-7-10-19(11-8-13)17(21)22-4-2/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3
• InChIKey: UOXJPIXHXHGHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(5-ethylfuran-2-yl)imidazol-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.022482
• LogD (pH = 7.4): 2.1140215
• Log P: 2.115352
• 摩尔折射率: 97.1702 cm^3
• 极化性: 33.805317 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.15
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5