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

• ChemBase编号: 318005
• 分子式: C20H20N4O2S2
• 平均质量: 412.5284
• 单一同位素质量: 412.1027679
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)c3cscc3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cscc1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H20N4O2S2/c1-13-22-23-19(28-13)15-3-2-4-17(11-15)21-18(25)14-5-8-24(9-6-14)20(26)16-7-10-27-12-16/h2-4,7,10-12,14H,5-6,8-9H2,1H3,(H,21,25)
• InChIKey: HLPQOXMSCSCMPX-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-(thiophene-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(thiophene-3-carbonyl)piperidine-4-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(3-thienylcarbonyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4819672
• LogD (pH = 7.4): 2.4819734
• Log P: 2.481974
• 摩尔折射率: 123.5683 cm^3
• 极化性: 41.92347 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: 1.37
• LOG S: -6.33
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4