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

• ChemBase编号: 329258
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)nsnc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nsnc1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C22H22N4O2S/c1-15-3-2-4-18(13-15)16-5-7-19(8-6-16)24-21(27)17-9-11-26(12-10-17)22(28)20-14-23-29-25-20/h2-8,13-14,17H,9-12H2,1H3,(H,24,27)
• InChIKey: FAJRSFZHQZTJHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7075994
• LogD (pH = 7.4): 3.7075994
• Log P: 3.7075994
• 摩尔折射率: 116.1706 cm^3
• 极化性: 43.93062 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: 3.16
• LOG S: -6.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4