6-ethyl-2-methyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline

• ChemBase编号: 346963
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(C(=O)N2CCN(c3nccs3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C20H22N4OS/c1-3-15-4-5-18-16(13-15)17(12-14(2)22-18)19(25)23-7-9-24(10-8-23)20-21-6-11-26-20/h4-6,11-13H,3,7-10H2,1-2H3
• InChIKey: KXUNGKSKCNTADC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[4-(1,3-thiazol-2-yl)piperazine-1-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-4-{[4-(1,3-thiazol-2-yl)-1-piperazinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.59285
• LogD (pH = 7.4): 3.599451
• Log P: 3.5995357
• 摩尔折射率: 104.3151 cm^3
• 极化性: 40.280575 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3