2,4-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 454221
• 分子式: C16H19N3O2S2
• 平均质量: 349.47096
• 单一同位素质量: 349.09186886
• SMILES: c1(c(nc(s1)C)C)C(=O)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)NC1CCCN(C1)C(=O)c1cccs1)C
• InChI: InChI=1S/C16H19N3O2S2/c1-10-14(23-11(2)17-10)15(20)18-12-5-3-7-19(9-12)16(21)13-6-4-8-22-13/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,18,20)
• InChIKey: UZCCOSRYDZWVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2,4-dimethyl-N-[1-(thiophene-2-carbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• 别名: 2,4-dimethyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.04783
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.571295
• LogD (pH = 7.4): 1.5713872
• Log P: 1.5713885
• 摩尔折射率: 91.1197 cm^3
• 极化性: 34.145702 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.84
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3