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

• ChemBase编号: 659736
• 分子式: C18H18N6O2S2
• 平均质量: 414.50452
• 单一同位素质量: 414.09326585
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3nsnc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H18N6O2S2/c1-11-21-22-17(27-11)13-3-2-4-14(9-13)20-16(25)12-5-7-24(8-6-12)18(26)15-10-19-28-23-15/h2-4,9-10,12H,5-8H2,1H3,(H,20,25)
• InChIKey: ZBUDGYQGADOZQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4698273
• LogD (pH = 7.4): 1.4698335
• Log P: 1.4698339
• 摩尔折射率: 120.8667 cm^3
• 极化性: 40.286167 Å^3
• 极化表面积: 100.97 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: 6
• 质子供体: 1
• Log P: 0.73
• LOG S: -5.26
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 4