2-(1-methylpiperidin-4-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase编号: 479908
• 分子式: C14H23N3OS2
• 平均质量: 313.48192
• 单一同位素质量: 313.12825437
• SMILES: n1c(csc1CSC)CNC(=O)CC1CCN(CC1)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CC1CCN(CC1)C
• InChI: InChI=1S/C14H23N3OS2/c1-17-5-3-11(4-6-17)7-13(18)15-8-12-9-20-14(16-12)10-19-2/h9,11H,3-8,10H2,1-2H3,(H,15,18)
• InChIKey: ZOUQJJOMQPHWGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-4-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC传统名: 2-(1-methylpiperidin-4-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• 别名: 2-(1-methylpiperidin-4-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.197364
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0058794
• LogD (pH = 7.4): -0.32429782
• Log P: 1.0699922
• 摩尔折射率: 85.8837 cm^3
• 极化性: 33.435738 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: 1.14
• LOG S: -2.46
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6