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

• ChemBase编号: 486804
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4occc4)ccc3)CC2)nsnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1cccc(c1)c1ccco1
• InChI: InChI=1S/C19H18N4O3S/c24-18(21-15-4-1-3-14(11-15)17-5-2-10-26-17)13-6-8-23(9-7-13)19(25)16-12-20-27-22-16/h1-5,10-13H,6-9H2,(H,21,24)
• InChIKey: BUOULHDKWVKZOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2544248
• LogD (pH = 7.4): 2.2544246
• Log P: 2.2544248
• 摩尔折射率: 103.5203 cm^3
• 极化性: 39.071835 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.73
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4