1-(1,2,5-thiadiazole-3-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 715793
• 分子式: C18H17N5O2S2
• 平均质量: 399.48988
• 单一同位素质量: 399.08236681
• SMILES: N1(C(=O)c2nsnc2)CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nsnc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C18H17N5O2S2/c24-17(21-14-5-3-12(4-6-14)16-10-26-11-19-16)13-2-1-7-23(9-13)18(25)15-8-20-27-22-15/h3-6,8,10-11,13H,1-2,7,9H2,(H,21,24)
• InChIKey: BMXQLZXRNOEDRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2,5-thiadiazole-3-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,2,5-thiadiazole-3-carbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(1,2,5-thiadiazol-3-ylcarbonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.646641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3946607
• LogD (pH = 7.4): 2.3947275
• Log P: 2.3947287
• 摩尔折射率: 105.8118 cm^3
• 极化性: 39.997475 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: 2.39
• LOG S: -5.02
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4