ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 392733
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)oc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C18H27N3O5/c1-3-25-18(23)20-11-9-19(10-12-20)14-5-4-8-21(13-14)17(22)15-6-7-16(24-2)26-15/h6-7,14H,3-5,8-13H2,1-2H3
• InChIKey: OUFARRXWPACBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5-methoxy-2-furoyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.049142912
• LogD (pH = 7.4): 0.7656236
• Log P: 0.7974267
• 摩尔折射率: 94.961 cm^3
• 极化性: 36.714233 Å^3
• 极化表面积: 75.46 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: 6
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.83
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 2