2-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 656231
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: N1(C(CN(Cc2nc3c(c(c2)O)cccc3)CC1)CCO)Cc1nc(ccc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-17-5-4-6-18(24-17)15-27-11-10-26(16-20(27)9-12-28)14-19-13-23(29)21-7-2-3-8-22(21)25-19/h2-8,13,20,28H,9-12,14-16H2,1H3,(H,25,29)
• InChIKey: YOBAYLUCKUCQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-[(6-methylpyridin-2-yl)methyl]piperazin-1-yl]methyl}quinolin-4-ol
• 别名: 2-({3-(2-hydroxyethyl)-4-[(6-methyl-2-pyridinyl)methyl]-1-piperazinyl}methyl)-4-quinolinol

理论计算性质

JChem

• Acid pKa: 10.030053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38581
• LogD (pH = 7.4): 1.7130126
• Log P: 1.8465909
• 摩尔折射率: 113.3837 cm^3
• 极化性: 45.704956 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -2.21
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6