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

• ChemBase编号: 316812
• 分子式: C20H19N3O2S2
• 平均质量: 397.51376
• 单一同位素质量: 397.09186886
• SMILES: N1(C(=O)c2sccc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccs1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H19N3O2S2/c24-19(22-16-7-5-14(6-8-16)17-12-26-13-21-17)15-3-1-9-23(11-15)20(25)18-4-2-10-27-18/h2,4-8,10,12-13,15H,1,3,9,11H2,(H,22,24)
• InChIKey: BOGNZFHTVJXVAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5392401
• LogD (pH = 7.4): 3.5393069
• Log P: 3.539308
• 摩尔折射率: 108.2975 cm^3
• 极化性: 41.66585 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: 3.03
• LOG S: -5.88
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4