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

• ChemBase编号: 624963
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4occc4)ccc3)CC2)c(cc(o1)C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1oc(cc1C)C)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H24N2O4/c1-15-13-16(2)29-21(15)23(27)25-10-8-17(9-11-25)22(26)24-19-6-3-5-18(14-19)20-7-4-12-28-20/h3-7,12-14,17H,8-11H2,1-2H3,(H,24,26)
• InChIKey: WEHQBSLMJJBQPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2593522
• LogD (pH = 7.4): 3.259352
• Log P: 3.2593522
• 摩尔折射率: 111.6979 cm^3
• 极化性: 42.48685 Å^3
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -6.46
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 4