2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-8-ol

• ChemBase编号: 695002
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c2c(O)cccc2ccc1CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Oc1cccc2c1nc(cc2)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H23N3O2/c25-20-7-1-5-17-8-9-18(23-21(17)20)13-24-11-3-6-19(14-24)26-15-16-4-2-10-22-12-16/h1-2,4-5,7-10,12,19,25H,3,6,11,13-15H2
• InChIKey: FRPXPKHQWNOGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-8-ol
• IUPAC传统名: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-8-ol
• 别名: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}quinolin-8-ol

理论计算性质

JChem

• Acid pKa: 9.320512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.88559365
• LogD (pH = 7.4): 2.4891138
• Log P: 2.6654994
• 摩尔折射率: 100.6911 cm^3
• 极化性: 40.64733 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: 2.13
• LOG S: -0.68
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5