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

• ChemBase编号: 793639
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1(C(=O)C#CC)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: CC#CC(=O)N1CCCCC1C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H20N4O2S/c1-3-7-17(24)23-11-5-4-10-16(23)18(25)20-15-9-6-8-14(12-15)19-22-21-13(2)26-19/h6,8-9,12,16H,4-5,10-11H2,1-2H3,(H,20,25)
• InChIKey: JGPCZUDKYAQERM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(but-2-ynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-(but-2-ynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-(2-butynoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.074053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5562916
• LogD (pH = 7.4): 2.556297
• Log P: 2.556298
• 摩尔折射率: 114.0231 cm^3
• 极化性: 38.29059 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: 2.14
• LOG S: -6.28
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4