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

• ChemBase编号: 514860
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(sc(nc1CC)C)CN1CC(=CCC1)CC(NC(=O)C)C
• Canonical SMILES: CCc1nc(sc1CN1CCC=C(C1)CC(NC(=O)C)C)C
• InChI: InChI=1S/C17H27N3OS/c1-5-16-17(22-14(4)19-16)11-20-8-6-7-15(10-20)9-12(2)18-13(3)21/h7,12H,5-6,8-11H2,1-4H3,(H,18,21)
• InChIKey: GOSXNKGMKKETJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.454559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2074941
• LogD (pH = 7.4): 0.54009116
• Log P: 1.6849886
• 摩尔折射率: 92.6887 cm^3
• 极化性: 35.48149 Å^3
• 极化表面积: 45.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.05
• 极化表面积: 45.23 Å^2