8-methoxy-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 327832
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H25N3O2/c1-26-21-7-4-5-17-8-9-18(24-22(17)21)15-25-13-10-20(11-14-25)27-16-19-6-2-3-12-23-19/h2-9,12,20H,10-11,13-16H2,1H3
• InChIKey: TUBKRWGHDDWOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 8-methoxy-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinoline
• 别名: 8-methoxy-2-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49837926
• LogD (pH = 7.4): 2.1617174
• Log P: 2.5455565
• 摩尔折射率: 104.872 cm^3
• 极化性: 42.568478 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -1.34
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6