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

• ChemBase编号: 519513
• 分子式: C22H22N4O2S
• 平均质量: 406.50068
• 单一同位素质量: 406.14634696
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)Nc2cc(c3cc(ccc3)C)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C22H22N4O2S/c1-15-5-2-6-16(11-15)17-7-3-9-19(12-17)24-21(27)18-8-4-10-26(14-18)22(28)20-13-23-29-25-20/h2-3,5-7,9,11-13,18H,4,8,10,14H2,1H3,(H,24,27)
• InChIKey: YRTDUJRSSRQFDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.834158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.863507
• LogD (pH = 7.4): 3.8635068
• Log P: 3.863507
• 摩尔折射率: 116.0166 cm^3
• 极化性: 43.931717 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: 4.16
• LOG S: -6.03
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4