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

• ChemBase编号: 582252
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: c1(sc(nc1CC)C)CN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CCc1nc(sc1CN1CCC=C(C1)CNC(=O)C)C
• InChI: InChI=1S/C15H23N3OS/c1-4-14-15(20-12(3)17-14)10-18-7-5-6-13(9-18)8-16-11(2)19/h6H,4-5,7-10H2,1-3H3,(H,16,19)
• InChIKey: BXRWPWXSPPWQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.629142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5834297
• LogD (pH = 7.4): 0.18879966
• Log P: 0.97975236
• 摩尔折射率: 83.5149 cm^3
• 极化性: 31.80215 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: 0.92
• LOG S: -2.13
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5