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

• ChemBase编号: 753821
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C20H19N5O3S/c26-19(14-5-4-10-25(13-14)20(27)17-12-22-29-24-17)23-16-7-1-2-8-18(16)28-15-6-3-9-21-11-15/h1-3,6-9,11-12,14H,4-5,10,13H2,(H,23,26)
• InChIKey: OYSGMEHGMBCTRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.217163
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9389905
• LogD (pH = 7.4): 1.9848434
• Log P: 1.985475
• 摩尔折射率: 109.9231 cm^3
• 极化性: 40.728706 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -4.32
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5