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

• ChemBase编号: 595904
• 分子式: C21H19FN4O2S
• 平均质量: 410.4645632
• 单一同位素质量: 410.12127509
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C21H19FN4O2S/c22-17-5-1-3-15(11-17)14-6-8-18(9-7-14)24-20(27)16-4-2-10-26(13-16)21(28)19-12-23-29-25-19/h1,3,5-9,11-12,16H,2,4,10,13H2,(H,24,27)
• InChIKey: GZWMWCICLSLBOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.918208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4927874
• LogD (pH = 7.4): 3.4927874
• Log P: 3.4927876
• 摩尔折射率: 111.1918 cm^3
• 极化性: 41.849987 Å^3
• 极化表面积: 75.19 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: 3.85
• LOG S: -5.75
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4