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

• ChemBase编号: 446867
• 分子式: C20H20N6O2S
• 平均质量: 408.4768
• 单一同位素质量: 408.13684491
• SMILES: N1(C(=O)c2nccnc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cnccn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C20H20N6O2S/c1-13-24-25-19(29-13)14-5-4-6-15(11-14)23-18(27)17-7-2-3-10-26(17)20(28)16-12-21-8-9-22-16/h4-6,8-9,11-12,17H,2-3,7,10H2,1H3,(H,23,27)
• InChIKey: CLZNRVQTDWIULE-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-(pyrazine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(pyrazine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(2-pyrazinylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1192257
• LogD (pH = 7.4): 1.1192315
• Log P: 1.1192324
• 摩尔折射率: 121.3667 cm^3
• 极化性: 41.479286 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: 0.92
• LOG S: -5.05
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 4