N-(6-phenoxypyridin-3-yl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 338536
• 分子式: C20H19N5O3S
• 平均质量: 409.46156
• 单一同位素质量: 409.12086049
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cnc(Oc4ccccc4)cc3)CC2)nsnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H19N5O3S/c26-19(14-8-10-25(11-9-14)20(27)17-13-22-29-24-17)23-15-6-7-18(21-12-15)28-16-4-2-1-3-5-16/h1-7,12-14H,8-11H2,(H,23,26)
• InChIKey: HUJCZHOBNZSIEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-phenoxypyridin-3-yl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-(6-phenoxypyridin-3-yl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(6-phenoxy-3-pyridinyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.890324
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4240096
• LogD (pH = 7.4): 2.4240234
• Log P: 2.424025
• 摩尔折射率: 110.3906 cm^3
• 极化性: 40.731182 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: 2.2
• LOG S: -5.57
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5