N-[4-(furan-2-yl)phenyl]-1-[(4-oxo-4H-chromen-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 468866
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1coc2c(c1=O)cccc2)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H24N2O4/c29-25-20(17-32-24-7-2-1-6-22(24)25)16-28-13-3-5-19(15-28)26(30)27-21-11-9-18(10-12-21)23-8-4-14-31-23/h1-2,4,6-12,14,17,19H,3,5,13,15-16H2,(H,27,30)
• InChIKey: SRETUABWEJBTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(furan-2-yl)phenyl]-1-[(4-oxo-4H-chromen-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(furan-2-yl)phenyl]-1-[(4-oxochromen-3-yl)methyl]piperidine-3-carboxamide
• 别名: N-[4-(2-furyl)phenyl]-1-[(4-oxo-4H-chromen-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.626708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9560935
• LogD (pH = 7.4): 3.5561006
• Log P: 3.8637984
• 摩尔折射率: 123.179 cm^3
• 极化性: 47.909115 Å^3
• 极化表面积: 71.78 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: 4.32
• LOG S: -5.13
• 极化表面积: 75.69 Å^2
• 可自由旋转的化学键: 5