2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 407628
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(cc(c2c1cccc2)O)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Oc1cc(CN2CCC(CC2)OCc2cccnc2)nc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c25-21-12-17(23-20-6-2-1-5-19(20)21)14-24-10-7-18(8-11-24)26-15-16-4-3-9-22-13-16/h1-6,9,12-13,18H,7-8,10-11,14-15H2,(H,23,25)
• InChIKey: HGBQKPCSTKNJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.038678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5335692
• LogD (pH = 7.4): 2.0834317
• Log P: 2.3181906
• 摩尔折射率: 100.9119 cm^3
• 极化性: 40.642117 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.72
• LOG S: -1.76
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5