4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoline

• ChemBase编号: 413418
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1c(csc1C)CN1CCN(Cc2c3c(ncc2)cccc3)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C19H22N4S/c1-15-21-17(14-24-15)13-23-10-8-22(9-11-23)12-16-6-7-20-19-5-3-2-4-18(16)19/h2-7,14H,8-13H2,1H3
• InChIKey: UBFBVGWUYDIGTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoline
• IUPAC传统名: 4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoline
• 别名: 4-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.041282006
• LogD (pH = 7.4): 1.8068805
• Log P: 2.5072193
• 摩尔折射率: 98.3116 cm^3
• 极化性: 39.46796 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.69
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4