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

• ChemBase编号: 386353
• 分子式: C21H19FN4O3S
• 平均质量: 426.4639632
• 单一同位素质量: 426.11618971
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(Oc4c(F)cccc4)cc3)CC2)nsnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1ccc(cc1)Oc1ccccc1F
• InChI: InChI=1S/C21H19FN4O3S/c22-17-3-1-2-4-19(17)29-16-7-5-15(6-8-16)24-20(27)14-9-11-26(12-10-14)21(28)18-13-23-30-25-18/h1-8,13-14H,9-12H2,(H,24,27)
• InChIKey: DTPHMKRPJAYYIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.423769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.189942
• LogD (pH = 7.4): 3.189942
• Log P: 3.189942
• 摩尔折射率: 112.4504 cm^3
• 极化性: 41.320965 Å^3
• 极化表面积: 84.42 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: 2.81
• LOG S: -5.7
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5