ethyl 4-[5-(morpholin-4-ylmethyl)furan-3-amido]piperidine-1-carboxylate

• ChemBase编号: 548173
• 分子式: C18H27N3O5
• 平均质量: 365.42408
• 单一同位素质量: 365.19507098
• SMILES: c1(C(=O)NC2CCN(C(=O)OCC)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C18H27N3O5/c1-2-25-18(23)21-5-3-15(4-6-21)19-17(22)14-11-16(26-13-14)12-20-7-9-24-10-8-20/h11,13,15H,2-10,12H2,1H3,(H,19,22)
• InChIKey: AXONLNKZZMSHMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[5-(morpholin-4-ylmethyl)furan-3-amido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[5-(morpholin-4-ylmethyl)furan-3-amido]piperidine-1-carboxylate
• 别名: ethyl 4-{[5-(4-morpholinylmethyl)-3-furoyl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.0349455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27051526
• LogD (pH = 7.4): 0.054297715
• Log P: 0.06050469
• 摩尔折射率: 96.1357 cm^3
• 极化性: 36.71924 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.01
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 6