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

• ChemBase编号: 826246
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cc(O)c2c(n1)cccc2
• InChI: InChI=1S/C20H28N4O/c1-22-8-6-17(7-9-22)24-12-10-23(11-13-24)15-16-14-20(25)18-4-2-3-5-19(18)21-16/h2-5,14,17H,6-13,15H2,1H3,(H,21,25)
• InChIKey: NESLMWXLCLVJBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.084687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8028355
• LogD (pH = 7.4): -0.13558713
• Log P: 1.383941
• 摩尔折射率: 101.4819 cm^3
• 极化性: 40.974846 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.17
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3