N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 605030
• 分子式: C16H19N3OS2
• 平均质量: 333.47156
• 单一同位素质量: 333.09695424
• SMILES: c1(C2=CCCN(C2)C)nc(cs1)CCNC(=O)c1sccc1
• Canonical SMILES: CN1CCC=C(C1)c1scc(n1)CCNC(=O)c1cccs1
• InChI: InChI=1S/C16H19N3OS2/c1-19-8-2-4-12(10-19)16-18-13(11-22-16)6-7-17-15(20)14-5-3-9-21-14/h3-5,9,11H,2,6-8,10H2,1H3,(H,17,20)
• InChIKey: QAHVNXHLEUHYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[2-(1-methyl-5,6-dihydro-2H-pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}thiophene-2-carboxamide
• 别名: N-{2-[2-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)-1,3-thiazol-4-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.155184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2753372
• LogD (pH = 7.4): 1.9683703
• Log P: 2.416913
• 摩尔折射率: 91.8101 cm^3
• 极化性: 34.579178 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.31
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5