2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-4-methyl-6-(methylsulfanyl)quinoline

• ChemBase编号: 550922
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: c1(C2CN(c3nc4c(c(c3)C)cc(SC)cc4)CCC2)n(ccn1)CC
• Canonical SMILES: CSc1ccc2c(c1)c(C)cc(n2)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H26N4S/c1-4-24-11-9-22-21(24)16-6-5-10-25(14-16)20-12-15(2)18-13-17(26-3)7-8-19(18)23-20/h7-9,11-13,16H,4-6,10,14H2,1-3H3
• InChIKey: WILMWOHAZLLVSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-4-methyl-6-(methylsulfanyl)quinoline
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-4-methyl-6-(methylsulfanyl)quinoline
• 别名: 2-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-4-methyl-6-(methylthio)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0332344
• LogD (pH = 7.4): 4.8165493
• Log P: 4.9857287
• 摩尔折射率: 111.2045 cm^3
• 极化性: 43.172462 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.18
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4