2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline

• ChemBase编号: 726012
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(ncc[nH]1)C1CCN(Cc2nc3c(OC)cccc3cc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O/c1-24-17-4-2-3-14-5-6-16(22-18(14)17)13-23-11-7-15(8-12-23)19-20-9-10-21-19/h2-6,9-10,15H,7-8,11-13H2,1H3,(H,20,21)
• InChIKey: FJKRGBIKBGYMOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• IUPAC传统名: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline
• 别名: 2-{[4-(1H-imidazol-2-yl)piperidin-1-yl]methyl}-8-methoxyquinoline

理论计算性质

JChem

• Acid pKa: 13.589821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5743657
• LogD (pH = 7.4): 1.6394519
• Log P: 2.2703948
• 摩尔折射率: 93.6547 cm^3
• 极化性: 37.66718 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -1.64
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4