6-methyl-2-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 429680
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c12c(nc(cc1O)CN1CCN(CC3CCN(CC3)C)CC1)ccc(c2)C
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C22H32N4O/c1-17-3-4-21-20(13-17)22(27)14-19(23-21)16-26-11-9-25(10-12-26)15-18-5-7-24(2)8-6-18/h3-4,13-14,18H,5-12,15-16H2,1-2H3,(H,23,27)
• InChIKey: UAFBRQAHUJNBHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 6-methyl-2-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol
• 别名: 6-methyl-2-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.304814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4118292
• LogD (pH = 7.4): -0.24847452
• Log P: 2.4106479
• 摩尔折射率: 111.3411 cm^3
• 极化性: 44.58624 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.0
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4