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

• ChemBase编号: 843356
• 分子式: C19H19N5O2S2
• 平均质量: 413.51646
• 单一同位素质量: 413.09801687
• SMILES: N1(C(=O)c2ncsc2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)c1cscn1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H19N5O2S2/c1-12-22-23-18(28-12)13-5-4-6-14(9-13)21-17(25)16-7-2-3-8-24(16)19(26)15-10-27-11-20-15/h4-6,9-11,16H,2-3,7-8H2,1H3,(H,21,25)
• InChIKey: NSGFLPOCFWQFMK-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-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,3-thiazole-4-carbonyl)piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(1,3-thiazol-4-ylcarbonyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.075071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2133632
• LogD (pH = 7.4): 2.2133691
• Log P: 2.21337
• 摩尔折射率: 120.8889 cm^3
• 极化性: 41.08114 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.47
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4