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

• ChemBase编号: 695778
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: N1(C(=O)C#CC)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H19N3O2S/c1-2-4-18(23)22-10-3-5-15(11-22)19(24)21-16-8-6-14(7-9-16)17-12-25-13-20-17/h6-9,12-13,15H,3,5,10-11H2,1H3,(H,21,24)
• InChIKey: LMEGQEQFGQVJRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6466255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0139298
• LogD (pH = 7.4): 3.0139968
• Log P: 3.0139978
• 摩尔折射率: 99.3782 cm^3
• 极化性: 38.040142 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.5
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4