3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}quinolin-7-ol

• ChemBase编号: 842399
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(c2ncccc2C)CCN(Cc2cc3c(nc2)cc(cc3)O)CC1
• Canonical SMILES: Oc1ccc2c(c1)ncc(c2)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C20H22N4O/c1-15-3-2-6-21-20(15)24-9-7-23(8-10-24)14-16-11-17-4-5-18(25)12-19(17)22-13-16/h2-6,11-13,25H,7-10,14H2,1H3
• InChIKey: SSDHFYHDAGGGCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}quinolin-7-ol
• IUPAC传统名: 3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}quinolin-7-ol
• 别名: 3-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}quinolin-7-ol

理论计算性质

JChem

• Acid pKa: 8.798165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0979176
• LogD (pH = 7.4): 3.0464551
• Log P: 3.2203853
• 摩尔折射率: 100.2493 cm^3
• 极化性: 39.181255 Å^3
• 极化表面积: 52.49 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -2.28
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3