6,8-difluoro-2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline

• ChemBase编号: 688122
• 分子式: C19H20F2N4
• 平均质量: 342.3857064
• 单一同位素质量: 342.1656031
• SMILES: c12c(N3CC(c4n(ccn4)C)CCC3)cc(nc1c(cc(c2)F)F)C
• Canonical SMILES: Fc1cc(F)c2c(c1)c(cc(n2)C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H20F2N4/c1-12-8-17(15-9-14(20)10-16(21)18(15)23-12)25-6-3-4-13(11-25)19-22-5-7-24(19)2/h5,7-10,13H,3-4,6,11H2,1-2H3
• InChIKey: IIGZLWKKROCZKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-difluoro-2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline
• IUPAC传统名: 6,8-difluoro-2-methyl-4-[3-(1-methylimidazol-2-yl)piperidin-1-yl]quinoline
• 别名: 6,8-difluoro-2-methyl-4-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.217374
• LogD (pH = 7.4): 3.1891189
• Log P: 3.3095987
• 摩尔折射率: 93.3666 cm^3
• 极化性: 35.723743 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.25
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2