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

• ChemBase编号: 702725
• 分子式: C14H24N4OS2
• 平均质量: 328.49656
• 单一同位素质量: 328.13915341
• SMILES: n1c(csc1CSC)CNC(=O)CC1N(CCN(C1)C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)CC1CN(C)CCN1C
• InChI: InChI=1S/C14H24N4OS2/c1-17-4-5-18(2)12(8-17)6-13(19)15-7-11-9-21-14(16-11)10-20-3/h9,12H,4-8,10H2,1-3H3,(H,15,19)
• InChIKey: QMLXRKWLOGKWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.195707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5099776
• LogD (pH = 7.4): -0.77295095
• Log P: 0.43016276
• 摩尔折射率: 89.431 cm^3
• 极化性: 34.964638 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.6
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6