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

• ChemBase编号: 786474
• 分子式: C21H22N6O2S
• 平均质量: 422.50338
• 单一同位素质量: 422.15249497
• SMILES: N1(C(=O)c2ncc(nc2)C)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H22N6O2S/c1-13-11-23-17(12-22-13)21(29)27-9-4-3-8-18(27)19(28)24-16-7-5-6-15(10-16)20-26-25-14(2)30-20/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,24,28)
• InChIKey: QQECNFOIYTVFEL-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-(5-methylpyrazine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(5-methylpyrazine-2-carbonyl)piperidine-2-carboxamide
• 别名: 1-[(5-methyl-2-pyrazinyl)carbonyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-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): 1.2505946
• LogD (pH = 7.4): 1.2506016
• Log P: 1.2506026
• 摩尔折射率: 125.9582 cm^3
• 极化性: 43.239677 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: 1.42
• LOG S: -5.83
• 极化表面积: 100.97 Å^2
• 可自由旋转的化学键: 4