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

• ChemBase编号: 627280
• 分子式: C19H18N4O3S
• 平均质量: 382.43622
• 单一同位素质量: 382.10996146
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)Nc2ccc(c3occc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C19H18N4O3S/c24-18(21-15-7-5-13(6-8-15)17-4-2-10-26-17)14-3-1-9-23(12-14)19(25)16-11-20-27-22-16/h2,4-8,10-11,14H,1,3,9,12H2,(H,21,24)
• InChIKey: RNDLDDGZRXKJTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4103322
• LogD (pH = 7.4): 2.410332
• Log P: 2.4103322
• 摩尔折射率: 103.3663 cm^3
• 极化性: 39.070717 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: 3.04
• LOG S: -5.05
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4