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

• ChemBase编号: 843558
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)CC=C)CC2)ccc1
• Canonical SMILES: C=CCC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H22N4O2S/c1-3-5-17(24)23-10-8-14(9-11-23)18(25)20-16-7-4-6-15(12-16)19-22-21-13(2)26-19/h3-4,6-7,12,14H,1,5,8-11H2,2H3,(H,20,25)
• InChIKey: QKCXYHIJSZNRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(but-3-enoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(but-3-enoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-butenoyl)-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-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): 1.6884674
• LogD (pH = 7.4): 1.6884737
• Log P: 1.6884739
• 摩尔折射率: 115.064 cm^3
• 极化性: 39.13767 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -4.83
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5