N-[4-(furan-2-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 661762
• 分子式: C22H22N2O5
• 平均质量: 394.42048
• 单一同位素质量: 394.15287181
• SMILES: c1(C(=O)N2CC(C(=O)Nc3ccc(c4occc4)cc3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C22H22N2O5/c1-27-20-11-10-19(29-20)22(26)24-12-2-4-16(14-24)21(25)23-17-8-6-15(7-9-17)18-5-3-13-28-18/h3,5-11,13,16H,2,4,12,14H2,1H3,(H,23,25)
• InChIKey: UVPSVDMQMHCNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-(5-methoxyfuran-2-carbonyl)piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-(5-methoxy-2-furoyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6338966
• LogD (pH = 7.4): 2.6338964
• Log P: 2.6338966
• 摩尔折射率: 107.0695 cm^3
• 极化性: 41.490093 Å^3
• 极化表面积: 84.92 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -5.66
• 极化表面积: 84.92 Å^2
• 可自由旋转的化学键: 4