N-{[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 629569
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)N1CCCC(C1)CNC(=O)c1cccs1
• InChI: InChI=1S/C19H19N3O2S2/c23-18(16-4-2-8-25-16)20-10-13-3-1-7-22(11-13)19(24)14-5-6-15-17(9-14)26-12-21-15/h2,4-6,8-9,12-13H,1,3,7,10-11H2,(H,20,23)
• InChIKey: IAJYOMZSXPYHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: N-{[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide
• 别名: N-{[1-(1,3-benzothiazol-6-ylcarbonyl)piperidin-3-yl]methyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.156059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7106283
• LogD (pH = 7.4): 2.710701
• Log P: 2.710702
• 摩尔折射率: 103.1057 cm^3
• 极化性: 39.892506 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: 1.43
• LOG S: -3.23
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4