N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 852494
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1c(c(sc1CC)CNC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1sc(nc1C)CC
• InChI: InChI=1S/C16H27N3OS/c1-4-16-18-12(3)14(21-16)11-17-15(20)10-13-6-8-19(5-2)9-7-13/h13H,4-11H2,1-3H3,(H,17,20)
• InChIKey: PQHNZVWIHWQTNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.613791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5295638
• LogD (pH = 7.4): 0.041930918
• Log P: 1.696099
• 摩尔折射率: 87.6768 cm^3
• 极化性: 33.884766 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.18
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6