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

• ChemBase编号: 595155
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O/c1-25-19-4-2-3-17-5-6-18(22-20(17)19)14-23-10-7-16(8-11-23)13-24-12-9-21-15-24/h2-6,9,12,15-16H,7-8,10-11,13-14H2,1H3
• InChIKey: NCKKOFTXGAJJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3266123
• LogD (pH = 7.4): 1.7329581
• Log P: 2.371787
• 摩尔折射率: 98.6535 cm^3
• 极化性: 39.51033 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.11
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5